(1R,5S,6R)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 431524
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@H]1[C@H]2[C@@H]1CNC2)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C22H23N5O/c1-13-5-7-14(8-6-13)20-21(17-4-2-3-9-24-17)27-18(26-20)12-25-22(28)19-15-10-23-11-16(15)19/h2-9,15-16,19,23H,10-12H2,1H3,(H,25,28)(H,26,27)/t15-,16+,19+
• InChIKey: VSDBWNRQAJQJLI-MNZLEMJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.327432
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6319814
• LogD (pH = 7.4): -1.4367403
• Log P: 1.1347237
• 摩尔折射率: 106.9178 cm^3
• 极化性: 44.129757 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 2.05
• LOG S: -3.67
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5