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

• ChemBase编号: 776030
• 分子式: C16H21ClN2O5S
• 平均质量: 388.86634
• 单一同位素质量: 388.08597046
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(cc2c(c1)OCO2)Cl)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C16H21ClN2O5S/c17-12-6-16-15(23-10-24-16)5-11(12)7-19-2-1-18(3-4-20)13-8-25(21,22)9-14(13)19/h5-6,13-14,20H,1-4,7-10H2/t13-,14+/m1/s1
• InChIKey: DBQVGBFZBGYXEL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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): -0.36532906
• LogD (pH = 7.4): 0.06919547
• Log P: 0.07882924
• 摩尔折射率: 92.457 cm^3
• 极化性: 37.736526 Å^3
• 极化表面积: 79.31 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: 7
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.6
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4