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

• ChemBase编号: 698163
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3c(C)cccc3)CCN([C@H]2C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccc1C
• InChI: InChI=1S/C17H23N3O4S/c1-3-18-17(22)20-9-8-19(14-10-25(23,24)11-15(14)20)16(21)13-7-5-4-6-12(13)2/h4-7,14-15H,3,8-11H2,1-2H3,(H,18,22)/t14-,15+/m1/s1
• InChIKey: KEHZPVKXEDJCHF-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.770907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11449731
• LogD (pH = 7.4): -0.11449704
• Log P: -0.11449702
• 摩尔折射率: 93.5565 cm^3
• 极化性: 36.635838 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2