(1S,3R)-3-amino-N-(2,2-diphenylpropyl)cyclopentane-1-carboxamide

• ChemBase编号: 622819
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: C(CNC(=O)[C@@H]1C[C@H](N)CC1)(c1ccccc1)(c1ccccc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCC(c1ccccc1)(c1ccccc1)C
• InChI: InChI=1S/C21H26N2O/c1-21(17-8-4-2-5-9-17,18-10-6-3-7-11-18)15-23-20(24)16-12-13-19(22)14-16/h2-11,16,19H,12-15,22H2,1H3,(H,23,24)/t16-,19+/m0/s1
• InChIKey: BGHDYLLFVMYHDW-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(2,2-diphenylpropyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(2,2-diphenylpropyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(2,2-diphenylpropyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.021984
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.234122
• LogD (pH = 7.4): 0.6383969
• Log P: 3.258633
• 摩尔折射率: 108.1175 cm^3
• 极化性: 38.542023 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.0
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 5