(1S,3R)-3-amino-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide

• ChemBase编号: 517603
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(N(Cc1cnccc1)CCc1c[nH]c2c1cccc2)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N(Cc1cccnc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N4O/c23-19-8-7-17(12-19)22(27)26(15-16-4-3-10-24-13-16)11-9-18-14-25-21-6-2-1-5-20(18)21/h1-6,10,13-14,17,19,25H,7-9,11-12,15,23H2/t17-,19+/m0/s1
• InChIKey: FRJYCWHWFXTKPU-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[2-(1H-indol-3-yl)ethyl]-N-(3-pyridinylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.15535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8856913
• LogD (pH = 7.4): -0.41014916
• Log P: 2.2110941
• 摩尔折射率: 107.0973 cm^3
• 极化性: 42.843906 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -1.81
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 6