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

• ChemBase编号: 675770
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1ncccc1C)C)C=C3)C1CCCCCC1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)N(Cc1ncccc1C)C
• InChI: InChI=1S/C24H31N3O3/c1-16-8-7-13-25-18(16)14-26(2)22(28)20-19-11-12-24(30-19)15-27(23(29)21(20)24)17-9-5-3-4-6-10-17/h7-8,11-13,17,19-21H,3-6,9-10,14-15H2,1-2H3/t19-,20?,21?,24-/m0/s1
• InChIKey: YSCMUVASMOELHK-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-cycloheptyl-N-methyl-N-[(3-methylpyridin-2-yl)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-methyl-N-[(3-methylpyridin-2-yl)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-methyl-N-[(3-methylpyridin-2-yl)methyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.356613
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0843883
• LogD (pH = 7.4): 2.1407003
• Log P: 2.1414716
• 摩尔折射率: 114.157 cm^3
• 极化性: 44.300106 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.87
• LOG S: -2.3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4