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

• ChemBase编号: 509365
• 分子式: C16H20N2O6S
• 平均质量: 368.4048
• 单一同位素质量: 368.10420737
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)O)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C16H20N2O6S/c1-24-8-15(20)17-6-7-18(14-10-25(22,23)9-13(14)17)16(21)11-2-4-12(19)5-3-11/h2-5,13-14,19H,6-10H2,1H3/t13-,14+/m1/s1
• InChIKey: NMXYDYPKONYBHP-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.456185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3530209
• LogD (pH = 7.4): -1.3888732
• Log P: -1.3525437
• 摩尔折射率: 88.6276 cm^3
• 极化性: 35.11708 Å^3
• 极化表面积: 104.22 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: 1
• Log P: -1.43
• LOG S: -1.4
• 极化表面积: 104.22 Å^2
• 可自由旋转的化学键: 3