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

• ChemBase编号: 498741
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(c(OC)ccc1)OC)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C17H26N2O5S/c1-23-16-5-3-4-13(17(16)24-2)10-19-7-6-18(8-9-20)14-11-25(21,22)12-15(14)19/h3-5,14-15,20H,6-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: BSMWATJALQFABX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2,3-dimethoxyphenyl)methyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2,3-dimethoxyphenyl)methyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(2,3-dimethoxybenzyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9791132
• LogD (pH = 7.4): -0.47606802
• Log P: -0.46379143
• 摩尔折射率: 94.8117 cm^3
• 极化性: 38.364075 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.18
• LOG S: -0.74
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6