4-{[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 662768
• 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]2[C@@H](N(Cc3ccc(C(=O)O)cc3)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H26N2O4S/c1-13(2)9-19-7-8-20(17-12-25(23,24)11-16(17)19)10-14-3-5-15(6-4-14)18(21)22/h3-6,13,16-17H,7-12H2,1-2H3,(H,21,22)/t16-,17+/m1/s1
• InChIKey: DDPHWJBSUDUQJN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzoic acid
• 别名: 4-{[(4aS*,7aR*)-4-isobutyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9614656
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.077914
• LogD (pH = 7.4): -1.5388622
• Log P: -1.0913944
• 摩尔折射率: 96.5934 cm^3
• 极化性: 38.692917 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.09
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5