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

• ChemBase编号: 847360
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(OC)ccc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C16H24N2O4S/c1-22-14-4-2-3-13(9-14)10-18-6-5-17(7-8-19)15-11-23(20,21)12-16(15)18/h2-4,9,15-16,19H,5-8,10-12H2,1H3/t15-,16+/m1/s1
• InChIKey: GHUAOUYLUBJMKW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(3-methoxybenzyl)-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): -0.971181
• LogD (pH = 7.4): -0.3255191
• Log P: -0.30612016
• 摩尔折射率: 88.3485 cm^3
• 极化性: 35.82538 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.0
• LOG S: -0.67
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5