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

• ChemBase编号: 547994
• 分子式: C14H23N3O4S
• 平均质量: 329.41512
• 单一同位素质量: 329.14092723
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C14H23N3O4S/c1-2-15-14(19)17-7-6-16(13(18)10-4-3-5-10)11-8-22(20,21)9-12(11)17/h10-12H,2-9H2,1H3,(H,15,19)/t11-,12+/m1/s1
• InChIKey: WETKECLVNRCATD-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.889089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2577288
• LogD (pH = 7.4): -1.257728
• Log P: -1.257728
• 摩尔折射率: 79.845 cm^3
• 极化性: 32.1822 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: -0.09
• LOG S: -2.83
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2