(1R,5S,6S)-3-cyclopentyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 497427
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)C1CCCC1)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)C1CCCC1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H26N4O/c1-20(7-6-12-8-18-19-9-12)17(22)16-14-10-21(11-15(14)16)13-4-2-3-5-13/h8-9,13-16H,2-7,10-11H2,1H3,(H,18,19)/t14-,15+,16+
• InChIKey: RTEQJICZUDISRL-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-3-cyclopentyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-3-cyclopentyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-3-cyclopentyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.295724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5414188
• LogD (pH = 7.4): -2.1774893
• Log P: 0.9527922
• 摩尔折射率: 87.3928 cm^3
• 极化性: 33.465538 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.19
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5