(1R,5S,6R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 527962
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1cnccc1)CN(C2)CC1CC(OCC1)(C)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)CC1CCOC(C1)(C)C)NCc1cccnc1
• InChI: InChI=1S/C20H29N3O2/c1-20(2)8-14(5-7-25-20)11-23-12-16-17(13-23)18(16)19(24)22-10-15-4-3-6-21-9-15/h3-4,6,9,14,16-18H,5,7-8,10-13H2,1-2H3,(H,22,24)/t14?,16-,17+,18+
• InChIKey: HESNZXCOAANGEP-ZNTGEFMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.201107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8566997
• LogD (pH = 7.4): -1.9425538
• Log P: 0.6828352
• 摩尔折射率: 97.8341 cm^3
• 极化性: 38.289696 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 0.6
• LOG S: -0.92
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5