8-(1-Naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-3-acetic acid Methyl Ester

Base Information

• Chemical Name: 8-(1-Naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-3-acetic acid Methyl Ester
• CAS No.: 250685-44-0
• Molecular Formula: C₂₇H₂₉N₃O₃
• Molecular Weight: 443.546
• UNII: 73663SY1DT
• Nikkaji Number: J1.436.436F
• Wikipedia: NNC_63-0532
• Wikidata: Q6954775
• Pharos Ligand ID: U54RM211V5MX
• ChEMBL ID: CHEMBL2088036
• Mol file: 250685-44-0.mol

Synonyms:250685-44-0;NNC-63-0532;8-(1-Naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-3-acetic acid Methyl Ester;CHEMBL2088036;73663SY1DT;NNC63-0532;1,3,8-Triazaspiro(4.5)decane-3-acetic acid, 8-(1-naphthalenylmethyl)-4-oxo-1-phenyl-, methyl ester;UNII-73663SY1DT;SCHEMBL7757872;AQMPIDSGLFVVPL-UHFFFAOYSA-N;BDBM50420800;PD062409;J-015801;Q6954775;(8-naphtalen-1-ylmethyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-yl)-acetic acid methyl ester;(8-Naphthalen-1-ylmethyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-yl)-acetic acid methyl ester

Chemical Property of 8-(1-Naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-3-acetic acid Methyl Ester

Chemical Property:

• Vapor Pressure: 1.44E-16mmHg at 25°C
• Refractive Index: 1.675
• Boiling Point: 645.8°Cat760mmHg
• Flash Point: 344.4°C
• PSA: 53.09000
• Density: 1.28g/cm³
• LogP: 3.59450
• Storage Temp.: Store at RT
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 443.22089180
• Heavy Atom Count: 33
• Complexity: 699

Purity/Quality:

98%Min ^*data from raw suppliers

NNC 63-0532 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC=CC4=CC=CC=C43)C5=CC=CC=C5
• Uses: 8-(1-Naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-3-acetic acid Methyl Ester is a potent nociceptin receptor agonist.

Technology Process of 8-(1-Naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-3-acetic acid Methyl Ester

There total 3 articles about 8-(1-Naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-3-acetic acid Methyl Ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 83.0%

8Naphthalen-1-ylmethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (250685-84-8) + bromoacetic acid methyl ester (96-32-2) → NNC 63-0532 (250685-44-0)

Guidance literature:

In N-methyl-acetamide; (2S)-N-methyl-1-phenylpropan-2-amine hydrate; n-heptane; ethyl acetate; N,N-dimethyl-formamide;

Reference yield:

1-Phenyl-1,3,8-triaza-spiro[4.5]decan-4-one (1021-25-6) → NNC 63-0532 (250685-44-0)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium iodide; potassium carbonate / acetone; butanone

2: N-methyl-acetamide; (2S)-N-methyl-1-phenylpropan-2-amine hydrate; n-heptane; ethyl acetate; N,N-dimethyl-formamide

With sodium iodide; potassium carbonate; In N-methyl-acetamide; (2S)-N-methyl-1-phenylpropan-2-amine hydrate; n-heptane; ethyl acetate; N,N-dimethyl-formamide; acetone; butanone;

Reference yield:

1-Chloromethylnaphthalene (86-52-2) → NNC 63-0532 (250685-44-0)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium iodide; potassium carbonate / acetone; butanone

2: N-methyl-acetamide; (2S)-N-methyl-1-phenylpropan-2-amine hydrate; n-heptane; ethyl acetate; N,N-dimethyl-formamide

With sodium iodide; potassium carbonate; In N-methyl-acetamide; (2S)-N-methyl-1-phenylpropan-2-amine hydrate; n-heptane; ethyl acetate; N,N-dimethyl-formamide; acetone; butanone;

upstream raw materials:

8Naphthalen-1-ylmethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

bromoacetic acid methyl ester

1-Phenyl-1,3,8-triaza-spiro[4.5]decan-4-one

1-Chloromethylnaphthalene

Refernces