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

• ChemBase编号: 565508
• 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)c3c(c(O)ccc3)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)c1cccc(c1C)O)C
• InChI: InChI=1S/C19H26N2O5S/c1-12(2)9-18(23)20-7-8-21(16-11-27(25,26)10-15(16)20)19(24)14-5-4-6-17(22)13(14)3/h4-6,12,15-16,22H,7-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: GSBHLGLIYPCLSH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxy-2-methylbenzoyl)-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-hydroxy-2-methylbenzoyl)-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-methyl-3-{[(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: 9.27601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76704997
• LogD (pH = 7.4): 0.7614176
• Log P: 0.7671228
• 摩尔折射率: 100.9919 cm^3
• 极化性: 39.788555 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: 0.61
• LOG S: -2.02
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3