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

• ChemBase编号: 641385
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1c(nc[nH]1)C)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1[nH]cnc1C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O/c1-12-18(22-11-21-12)10-24-8-16-17(9-24)19(16)20(25)23-15-6-13-4-2-3-5-14(13)7-15/h2-5,11,15-17,19H,6-10H2,1H3,(H,21,22)(H,23,25)/t16-,17+,19+
• InChIKey: SZEVECWYPQDNBY-DZFIZOCASA-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-[(4-methyl-1H-imidazol-5-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-[(5-methyl-3H-imidazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.041738
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8535655
• LogD (pH = 7.4): 0.0073012044
• Log P: 0.82726026
• 摩尔折射率: 97.4117 cm^3
• 极化性: 37.46039 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.07
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4