(4aR,7aS)-1-acetyl-4-[1-(4-methylphenyl)cyclopropanecarbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 627105
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3(CC3)c3ccc(cc3)C)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C19H24N2O4S/c1-13-3-5-15(6-4-13)19(7-8-19)18(23)21-10-9-20(14(2)22)16-11-26(24,25)12-17(16)21/h3-6,16-17H,7-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: QFVKPUKIXFARIH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-[1-(4-methylphenyl)cyclopropanecarbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-[1-(4-methylphenyl)cyclopropanecarbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-{[1-(4-methylphenyl)cyclopropyl]carbonyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2540044
• LogD (pH = 7.4): 0.25400454
• Log P: 0.25400454
• 摩尔折射率: 96.5592 cm^3
• 极化性: 38.636757 Å^3
• 极化表面积: 74.76 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: 0
• Log P: 0.82
• LOG S: -2.65
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2