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

• ChemBase编号: 558968
• 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)NCCc3ccc(cc3)OC)CCN([C@@H]2C1)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C17H25N3O4S/c1-19-9-10-20(16-12-25(22,23)11-15(16)19)17(21)18-8-7-13-3-5-14(24-2)6-4-13/h3-6,15-16H,7-12H2,1-2H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: YUGARYCPZSUPIN-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.874821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3154699
• LogD (pH = 7.4): -0.21182722
• Log P: -0.21033208
• 摩尔折射率: 94.6558 cm^3
• 极化性: 37.88933 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: 1.15
• LOG S: -2.86
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4