(4aR,7aS)-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 413091
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ccc(cc3)CCC(O)(C)C)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O4S/c1-18(2,22)8-7-13-3-5-14(6-4-13)17(21)20-10-9-19-15-11-25(23,24)12-16(15)20/h3-6,15-16,19,22H,7-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: XHONLXDHLWWWCM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-(4-{[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54635346
• LogD (pH = 7.4): 0.15526275
• Log P: 0.17823263
• 摩尔折射率: 95.8563 cm^3
• 极化性: 38.231968 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.81
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4