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

• ChemBase编号: 426421
• 分子式: C19H26N2O5S
• 平均质量: 394.48514
• 单一同位素质量: 394.15624294
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)O)C)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)C)O)C
• InChI: InChI=1S/C19H26N2O5S/c1-12(2)8-18(23)20-6-7-21(16-11-27(25,26)10-15(16)20)19(24)14-4-5-17(22)13(3)9-14/h4-5,9,12,15-16,22H,6-8,10-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: VOVOFQAAFINZSM-CVEARBPZSA-N

名称和登记号

名称

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

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): 0.7669171
• LogD (pH = 7.4): 0.7511295
• Log P: 0.7671228
• 摩尔折射率: 100.9919 cm^3
• 极化性: 39.78716 Å^3
• 极化表面积: 94.99 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.0
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3