(1S,3R)-3-amino-N-(4-phenylquinolin-8-yl)cyclopentane-1-carboxamide

• ChemBase编号: 403230
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: C(=O)(Nc1c2c(c(c3ccccc3)ccn2)ccc1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccc2c1nccc2c1ccccc1
• InChI: InChI=1S/C21H21N3O/c22-16-10-9-15(13-16)21(25)24-19-8-4-7-18-17(11-12-23-20(18)19)14-5-2-1-3-6-14/h1-8,11-12,15-16H,9-10,13,22H2,(H,24,25)/t15-,16+/m0/s1
• InChIKey: QGAJBUCMCKULHT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(4-phenylquinolin-8-yl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(4-phenylquinolin-8-yl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(4-phenyl-8-quinolinyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.262397
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16281135
• LogD (pH = 7.4): 0.5710304
• Log P: 3.1911695
• 摩尔折射率: 99.9067 cm^3
• 极化性: 41.072792 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.82
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3