(4aS,7aR)-N-(2,5-dimethylphenyl)-6,6-dioxo-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 769267
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3c(ccc(c3)C)C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C18H27N3O3S/c1-4-7-20-8-9-21(17-12-25(23,24)11-16(17)20)18(22)19-15-10-13(2)5-6-14(15)3/h5-6,10,16-17H,4,7-9,11-12H2,1-3H3,(H,19,22)/t16-,17+/m1/s1
• InChIKey: YPAOTKWCTRNFTI-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-N-(2,5-dimethylphenyl)-6,6-dioxo-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-N-(2,5-dimethylphenyl)-6,6-dioxo-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-(2,5-dimethylphenyl)-4-propylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 13.553594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.562652
• LogD (pH = 7.4): 1.8526529
• Log P: 1.8579464
• 摩尔折射率: 99.7384 cm^3
• 极化性: 38.862843 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.69
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3