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

• ChemBase编号: 823680
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)C1CCCC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)C1CCCC1)N(CCc1ccccn1)C
• InChI: InChI=1S/C19H27N3O/c1-21(11-9-14-6-4-5-10-20-14)19(23)18-16-12-22(13-17(16)18)15-7-2-3-8-15/h4-6,10,15-18H,2-3,7-9,11-13H2,1H3/t16-,17+,18+
• InChIKey: GKWDJTQREGXJAT-PIIMJCKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0772843
• LogD (pH = 7.4): -1.670105
• Log P: 1.4607593
• 摩尔折射率: 90.9707 cm^3
• 极化性: 35.76061 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.33
• LOG S: -1.32
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5