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

• ChemBase编号: 676956
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1n(ccn1)CC)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCn1ccnc1CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H32N4O/c1-2-26-4-3-23-19(26)13-25-11-17-18(12-25)20(17)21(27)24-22-8-14-5-15(9-22)7-16(6-14)10-22/h3-4,14-18,20H,2,5-13H2,1H3,(H,24,27)/t14?,15?,16?,17-,18+,20+,22?
• InChIKey: CEQYTEFVAGCTDX-GMIKPECZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-N-(adamantan-1-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-(adamantan-1-yl)-3-[(1-ethylimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-1-adamantyl-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: 15.418563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30328515
• LogD (pH = 7.4): 1.1492383
• Log P: 1.4081559
• 摩尔折射率: 105.1844 cm^3
• 极化性: 41.14027 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: 2.04
• LOG S: -3.63
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5