(1R,5S,6S)-N,N-dimethyl-3-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 365227
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1cc(OCc2ncccc2)ccc1)C(=O)N(C)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cccc(c1)OCc1ccccn1)N(C)C
• InChI: InChI=1S/C21H25N3O2/c1-23(2)21(25)20-18-12-24(13-19(18)20)11-15-6-5-8-17(10-15)26-14-16-7-3-4-9-22-16/h3-10,18-20H,11-14H2,1-2H3/t18-,19+,20+
• InChIKey: HAYICWIOTXDSIN-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-N,N-dimethyl-3-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-N,N-dimethyl-3-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N,N-dimethyl-3-[3-(pyridin-2-ylmethoxy)benzyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4832766
• LogD (pH = 7.4): 0.2674716
• Log P: 1.4358464
• 摩尔折射率: 100.9339 cm^3
• 极化性: 39.38615 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.02
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6