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

• ChemBase编号: 689109
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3ccc(cc3)OC)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C17H25N3O4S/c1-3-8-19-9-10-20(16-12-25(22,23)11-15(16)19)17(21)18-13-4-6-14(24-2)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: BNXFJHXKSAOVRA-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.988454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3769043
• LogD (pH = 7.4): 0.66810876
• Log P: 0.6734324
• 摩尔折射率: 96.1192 cm^3
• 极化性: 37.877575 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.78
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4