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

• ChemBase编号: 865645
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCn1cncc1)CN(C2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NCCn1cncc1
• InChI: InChI=1S/C20H26N4O2/c1-14-9-15(3-4-18(14)26-2)10-24-11-16-17(12-24)19(16)20(25)22-6-8-23-7-5-21-13-23/h3-5,7,9,13,16-17,19H,6,8,10-12H2,1-2H3,(H,22,25)/t16-,17+,19+
• InChIKey: PEAXYTGQVMBXSX-DZFIZOCASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.372579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5348287
• LogD (pH = 7.4): -0.37488696
• Log P: 1.0442462
• 摩尔折射率: 101.0854 cm^3
• 极化性: 38.86772 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.23
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7