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

• ChemBase编号: 532855
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)Nc3ccccc3)CCN2C(=O)CC(C)C)C1
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C18H25N3O4S/c1-13(2)10-17(22)20-8-9-21(16-12-26(24,25)11-15(16)20)18(23)19-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,19,23)/t15-,16+/m1/s1
• InChIKey: JKDZEOXWETVMTH-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.375285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61079085
• LogD (pH = 7.4): 0.6107908
• Log P: 0.61079127
• 摩尔折射率: 98.4311 cm^3
• 极化性: 38.738388 Å^3
• 极化表面积: 86.79 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: 0.97
• LOG S: -2.79
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3