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

• ChemBase编号: 558263
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1nnc([nH]1)C)CN(C2)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: Cc1nnc([nH]1)CNC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N7O/c1-10-20-15(24-23-10)6-19-18(26)17-11-7-25(8-12(11)17)9-16-21-13-4-2-3-5-14(13)22-16/h2-5,11-12,17H,6-9H2,1H3,(H,19,26)(H,21,22)(H,20,23,24)/t11-,12+,17+
• InChIKey: FXTFOVPUNLGVMG-PBKGOJFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.341034
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8860474
• LogD (pH = 7.4): -1.3305719
• Log P: -1.0172236
• 摩尔折射率: 97.4293 cm^3
• 极化性: 37.943756 Å^3
• 极化表面积: 102.59 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: 3
• Log P: -0.33
• LOG S: -2.79
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 5