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

• ChemBase编号: 544370
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)C(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1)Nc1ccccc1C
• InChI: InChI=1S/C18H23N3O4S/c1-12-4-2-3-5-14(12)19-18(23)21-9-8-20(17(22)13-6-7-13)15-10-26(24,25)11-16(15)21/h2-5,13,15-16H,6-11H2,1H3,(H,19,23)/t15-,16+/m1/s1
• InChIKey: RZXUUADKCXKBHW-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.557369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47188488
• LogD (pH = 7.4): 0.47188497
• Log P: 0.47188526
• 摩尔折射率: 97.095 cm^3
• 极化性: 37.949024 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: 0.39
• LOG S: -2.29
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2