(4aR,7aS)-1-cyclopropanecarbonyl-4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 431669
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1cc(c(c(c1)C)O)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(C)c(c(c1)C)O)C1CC1
• InChI: InChI=1S/C19H26N2O4S/c1-12-7-14(8-13(2)18(12)22)9-20-5-6-21(19(23)15-3-4-15)17-11-26(24,25)10-16(17)20/h7-8,15-17,22H,3-6,9-11H2,1-2H3/t16-,17+/m0/s1
• InChIKey: KVJPSZNFONEBCZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{[(4aS*,7aR*)-4-(cyclopropylcarbonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.209347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1550561
• LogD (pH = 7.4): 1.2692713
• Log P: 1.2716211
• 摩尔折射率: 99.3267 cm^3
• 极化性: 39.469566 Å^3
• 极化表面积: 77.92 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: 1.13
• LOG S: -2.34
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3