N-{2-[(4aS,7aR)-4-methyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]thiophen-3-yl}acetamide

• ChemBase编号: 778913
• 分子式: C14H19N3O4S2
• 平均质量: 357.44836
• 单一同位素质量: 357.0816981
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(NC(=O)C)ccs3)CCN([C@@H]2C1)C
• Canonical SMILES: CC(=O)Nc1ccsc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C14H19N3O4S2/c1-9(18)15-10-3-6-22-13(10)14(19)17-5-4-16(2)11-7-23(20,21)8-12(11)17/h3,6,11-12H,4-5,7-8H2,1-2H3,(H,15,18)/t11-,12+/m1/s1
• InChIKey: MUIUBGNCTZTPBX-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4aS,7aR)-4-methyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]thiophen-3-yl}acetamide
• IUPAC传统名: N-{2-[(4aS,7aR)-4-methyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]thiophen-3-yl}acetamide
• 别名: N-(2-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.074662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33728215
• LogD (pH = 7.4): -0.30164218
• Log P: -0.3011595
• 摩尔折射率: 87.675 cm^3
• 极化性: 34.000748 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.12
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2