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

• ChemBase编号: 646540
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)O)C)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C17H22N2O5S/c1-3-16(21)18-6-7-19(14-10-25(23,24)9-13(14)18)17(22)12-4-5-15(20)11(2)8-12/h4-5,8,13-14,20H,3,6-7,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: WCCIGISYSDMLJD-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.823084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03532958
• LogD (pH = 7.4): 0.019541744
• Log P: 0.03553502
• 摩尔折射率: 91.8423 cm^3
• 极化性: 36.1285 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.36
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2