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

• ChemBase编号: 372792
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(OC)ccc3)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1C)OC
• InChI: InChI=1S/C17H24N2O5S/c1-12-13(4-3-5-16(12)24-2)17(21)19-7-6-18(8-9-20)14-10-25(22,23)11-15(14)19/h3-5,14-15,20H,6-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: RWSMGMMKAHUPNS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(3-methoxy-2-methylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(3-methoxy-2-methylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(3-methoxy-2-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.49714103
• LogD (pH = 7.4): -0.43692744
• Log P: -0.43610314
• 摩尔折射率: 93.7188 cm^3
• 极化性: 37.11076 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.29
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4