(4aS,7aR)-1-(4-chloro-2-hydroxybenzoyl)-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 546786
• 分子式: C17H23ClN2O4S
• 平均质量: 386.89352
• 单一同位素质量: 386.10670591
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)Cl)O)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1O)Cl)C
• InChI: InChI=1S/C17H23ClN2O4S/c1-11(2)8-19-5-6-20(15-10-25(23,24)9-14(15)19)17(22)13-4-3-12(18)7-16(13)21/h3-4,7,11,14-15,21H,5-6,8-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: RCNWJACCXWPADV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-chloro-2-hydroxybenzoyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-chloro-2-hydroxybenzoyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-chloro-2-{[(4aS*,7aR*)-4-isobutyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.4372945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7337501
• LogD (pH = 7.4): 1.8020288
• Log P: 1.9389501
• 摩尔折射率: 96.452 cm^3
• 极化性: 38.380863 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: 2.21
• LOG S: -3.33
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3