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

• ChemBase编号: 708121
• 分子式: C17H22N2O7S
• 平均质量: 398.43078
• 单一同位素质量: 398.11477205
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)O)OC)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C17H22N2O7S/c1-25-8-16(21)18-5-6-19(13-10-27(23,24)9-12(13)18)17(22)11-3-4-14(20)15(7-11)26-2/h3-4,7,12-13,20H,5-6,8-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: NEFHFSCKSKVOJT-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-hydroxy-3-methoxybenzoyl)-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-hydroxy-3-methoxybenzoyl)-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-methoxy-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: 8.940595
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5103714
• LogD (pH = 7.4): -1.522456
• Log P: -1.510215
• 摩尔折射率: 95.0908 cm^3
• 极化性: 37.67419 Å^3
• 极化表面积: 113.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.49
• 极化表面积: 113.45 Å^2
• 可自由旋转的化学键: 4