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

• ChemBase编号: 456441
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1n(ccn1)CC)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: CCn1ccnc1CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c1-2-25-8-7-22-19(25)13-24-11-17-18(12-24)20(17)21(26)23-16-9-14-5-3-4-6-15(14)10-16/h3-8,16-18,20H,2,9-13H2,1H3,(H,23,26)/t17-,18+,20+
• InChIKey: AWDWUHPVALNWDS-RUYXUALKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2819009
• LogD (pH = 7.4): 1.1706218
• Log P: 1.4295394
• 摩尔折射率: 101.915 cm^3
• 极化性: 39.298424 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5