N-{1-[(4aS,7aR)-4-methyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 724472
• 分子式: C16H23N3O4S2
• 平均质量: 385.50152
• 单一同位素质量: 385.11299823
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(NC(=O)c3sccc3)(C)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C16H23N3O4S2/c1-16(2,17-14(20)13-5-4-8-24-13)15(21)19-7-6-18(3)11-9-25(22,23)10-12(11)19/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,17,20)/t11-,12+/m1/s1
• InChIKey: AMRWEOKMWZWYJV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4aS,7aR)-4-methyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{1-[(4aS,7aR)-4-methyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• 别名: N-{1,1-dimethyl-2-[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-2-thiophenecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.324637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37850705
• LogD (pH = 7.4): -0.29381698
• Log P: -0.29262298
• 摩尔折射率: 94.8227 cm^3
• 极化性: 37.661354 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.58
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3