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

• ChemBase编号: 475756
• 分子式: C15H28N4O4S
• 平均质量: 360.47222
• 单一同位素质量: 360.1831264
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)NCCCC)C1
• Canonical SMILES: CCCCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C15H28N4O4S/c1-4-5-6-16-15(21)19-8-7-18(14(20)9-17(2)3)12-10-24(22,23)11-13(12)19/h12-13H,4-11H2,1-3H3,(H,16,21)/t12-,13+/m1/s1
• InChIKey: DCFPTHKXWOUMRT-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.050887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3194683
• LogD (pH = 7.4): -1.6446862
• Log P: -1.6235033
• 摩尔折射率: 90.3988 cm^3
• 极化性: 36.24827 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.16
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5