(1R,7S)-3-cycloheptyl-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 661766
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1ncc[nH]1)C)C=C3)C1CCCCCC1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C21H28N4O3/c1-24(12-16-22-10-11-23-16)19(26)17-15-8-9-21(28-15)13-25(20(27)18(17)21)14-6-4-2-3-5-7-14/h8-11,14-15,17-18H,2-7,12-13H2,1H3,(H,22,23)/t15-,17?,18?,21-/m0/s1
• InChIKey: WICSBQPWSAXCLQ-NSUOALMASA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-cycloheptyl-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-cycloheptyl-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-cycloheptyl-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.607293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08856028
• LogD (pH = 7.4): 0.69422525
• Log P: 0.7189473
• 摩尔折射率: 104.0767 cm^3
• 极化性: 40.273335 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.31
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4