(1R,5S,6S)-N-methyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(quinolin-8-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 704518
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1cn(nc1)C)C(=O)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cnn(c1)C)N(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C22H25N5O/c1-25(12-17-6-3-5-16-7-4-8-23-21(16)17)22(28)20-18-13-27(14-19(18)20)11-15-9-24-26(2)10-15/h3-10,18-20H,11-14H2,1-2H3/t18-,19+,20+
• InChIKey: DLSQRGYGTJRQED-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-N-methyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(quinolin-8-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-N-methyl-3-[(1-methylpyrazol-4-yl)methyl]-N-(quinolin-8-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-methyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(quinolin-8-ylmethyl)-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): -1.3170224
• LogD (pH = 7.4): 0.47370955
• Log P: 1.315233
• 摩尔折射率: 119.9745 cm^3
• 极化性: 42.96396 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.16
• LOG S: -3.38
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5