(4aS,7aR)-1-(2-chloro-5-methylbenzoyl)-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 704658
• 分子式: C16H21ClN2O4S
• 平均质量: 372.86694
• 单一同位素质量: 372.09105584
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccc(c3)C)Cl)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(C)ccc1Cl
• InChI: InChI=1S/C16H21ClN2O4S/c1-11-2-3-13(17)12(8-11)16(21)19-5-4-18(6-7-20)14-9-24(22,23)10-15(14)19/h2-3,8,14-15,20H,4-7,9-10H2,1H3/t14-,15+/m1/s1
• InChIKey: PWCHWJHSQNNFHY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-chloro-5-methylbenzoyl)-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-chloro-5-methylbenzoyl)-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(2-chloro-5-methylbenzoyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27134013
• LogD (pH = 7.4): 0.3248856
• Log P: 0.3256128
• 摩尔折射率: 92.0604 cm^3
• 极化性: 36.49901 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: 1.01
• LOG S: -2.78
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3