(1R,5S,6R)-N-[2-(1H-imidazol-4-yl)ethyl]-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 534857
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCc1nc[nH]c1)CN(C2)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2C[C@@H]3[C@H](C2)[C@H]3C(=O)NCCc2nc[nH]c2)cc2c1OCO2
• InChI: InChI=1S/C20H24N4O4/c1-26-16-4-12(5-17-19(16)28-11-27-17)7-24-8-14-15(9-24)18(14)20(25)22-3-2-13-6-21-10-23-13/h4-6,10,14-15,18H,2-3,7-9,11H2,1H3,(H,21,23)(H,22,25)/t14-,15+,18+
• InChIKey: XGQOIRPAMAVVGQ-HWWDLCQESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-[2-(1H-imidazol-4-yl)ethyl]-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-N-[2-(1H-imidazol-4-yl)ethyl]-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-[2-(1H-imidazol-4-yl)ethyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.096056
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0384028
• LogD (pH = 7.4): -0.5431733
• Log P: 0.17161903
• 摩尔折射率: 101.6152 cm^3
• 极化性: 39.605797 Å^3
• 极化表面积: 88.71 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: 6
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.39
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 7