(4aS,7aR)-N-(2,4-dimethylphenyl)-4-(2-methylpropyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 833698
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3c(cc(cc3)C)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1ccc(cc1C)C)C
• InChI: InChI=1S/C19H29N3O3S/c1-13(2)10-21-7-8-22(18-12-26(24,25)11-17(18)21)19(23)20-16-6-5-14(3)9-15(16)4/h5-6,9,13,17-18H,7-8,10-12H2,1-4H3,(H,20,23)/t17-,18+/m1/s1
• InChIKey: SAYAOBDUEMPUQN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N-(2,4-dimethylphenyl)-4-(2-methylpropyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-(2,4-dimethylphenyl)-4-(2-methylpropyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-(2,4-dimethylphenyl)-4-isobutylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.08
• 极化表面积: 69.72 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.943273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7394897
• LogD (pH = 7.4): 2.2118788
• Log P: 2.2229192
• 摩尔折射率: 104.21 cm^3
• 极化性: 40.700264 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3