(1R,5S,6S)-3-[(2-hydroxy-3,5-dimethylphenyl)methyl]-N-methyl-N-(pyrazin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 745985
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1c(c(cc(c1)C)C)O)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: Cc1cc(CN2C[C@@H]3[C@H](C2)[C@H]3C(=O)N(Cc2nccnc2)C)c(c(c1)C)O
• InChI: InChI=1S/C21H26N4O2/c1-13-6-14(2)20(26)15(7-13)9-25-11-17-18(12-25)19(17)21(27)24(3)10-16-8-22-4-5-23-16/h4-8,17-19,26H,9-12H2,1-3H3/t17-,18+,19+
• InChIKey: UQUOQDHZYYDLNG-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-3-[(2-hydroxy-3,5-dimethylphenyl)methyl]-N-methyl-N-(pyrazin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-3-[(2-hydroxy-3,5-dimethylphenyl)methyl]-N-methyl-N-(pyrazin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-3-(2-hydroxy-3,5-dimethylbenzyl)-N-methyl-N-(pyrazin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.935993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.28892
• LogD (pH = 7.4): -1.0215586
• Log P: 0.23197651
• 摩尔折射率: 104.3771 cm^3
• 极化性: 40.108727 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.63
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5