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

• ChemBase编号: 514371
• 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)c3c(c(ccc3)C)O)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C16H22N2O5S/c1-11-3-2-4-12(15(11)20)16(21)18-6-5-17(7-8-19)13-9-24(22,23)10-14(13)18/h2-4,13-14,19-20H,5-10H2,1H3/t13-,14+/m1/s1
• InChIKey: RTDDDDWVXJTCGS-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.546088
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.012781798
• LogD (pH = 7.4): 0.037509404
• Log P: 0.06800282
• 摩尔折射率: 89.2365 cm^3
• 极化性: 35.213524 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.43
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3