(1R,5S,6S)-3-[2-methyl-2-(piperidin-1-yl)propyl]-N-[(1r,4r)-4-hydroxycyclohexyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 667267
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)CC(N1CCCCC1)(C)C)C(=O)N[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)CC(N1CCCCC1)(C)C
• InChI: InChI=1S/C21H37N3O2/c1-21(2,24-10-4-3-5-11-24)14-23-12-17-18(13-23)19(17)20(26)22-15-6-8-16(25)9-7-15/h15-19,25H,3-14H2,1-2H3,(H,22,26)/t15-,16-,17-,18+,19+
• InChIKey: XGZRQFUWVFDXSY-HWHMVJPJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-3-[2-methyl-2-(piperidin-1-yl)propyl]-N-[(1r,4r)-4-hydroxycyclohexyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-3-[2-methyl-2-(piperidin-1-yl)propyl]-N-[(1r,4r)-4-hydroxycyclohexyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-(trans-4-hydroxycyclohexyl)-3-(2-methyl-2-piperidin-1-ylpropyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.135111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3062623
• LogD (pH = 7.4): -1.7556714
• Log P: 1.0358104
• 摩尔折射率: 104.9297 cm^3
• 极化性: 41.372246 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.96
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5