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

• ChemBase编号: 575817
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3ccc(cc3)O)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C16H22N2O5S/c19-8-7-17-5-6-18(15-11-24(22,23)10-14(15)17)16(21)9-12-1-3-13(20)4-2-12/h1-4,14-15,19-20H,5-11H2/t14-,15+/m1/s1
• InChIKey: KNBGGHVZTYQODB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(4-hydroxyphenyl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(4-hydroxyphenyl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{2-[(4aS*,7aR*)-4-(2-hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.497349
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2021687
• LogD (pH = 7.4): -1.1198989
• Log P: -1.1152532
• 摩尔折射率: 88.2467 cm^3
• 极化性: 35.49065 Å^3
• 极化表面积: 98.15 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: 2
• Log P: -0.32
• LOG S: -2.24
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4