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

• ChemBase编号: 478081
• 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(CCc1ncccc1)C)C=C3)C1CCCCCC1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)N(CCc1ccccn1)C
• InChI: InChI=1S/C24H31N3O3/c1-26(15-12-17-8-6-7-14-25-17)22(28)20-19-11-13-24(30-19)16-27(23(29)21(20)24)18-9-4-2-3-5-10-18/h6-8,11,13-14,18-21H,2-5,9-10,12,15-16H2,1H3/t19-,20?,21?,24-/m0/s1
• InChIKey: UIULCWCOXWKEMM-YOTFRABOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.364384
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8210895
• LogD (pH = 7.4): 1.8644786
• Log P: 1.8650631
• 摩尔折射率: 113.8152 cm^3
• 极化性: 44.377266 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.25
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5