(4aS,7aR)-1-(3-hydroxybenzoyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 349590
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(O)ccc3)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H22N4O4S/c1-12-15(20-11-19-12)8-21-5-6-22(17-10-27(25,26)9-16(17)21)18(24)13-3-2-4-14(23)7-13/h2-4,7,11,16-17,23H,5-6,8-10H2,1H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: AHEMXORLGIJKHQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxybenzoyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-hydroxybenzoyl)-4-[(5-methyl-3H-imidazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.818792
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5108502
• LogD (pH = 7.4): -0.80914944
• Log P: -0.74794215
• 摩尔折射率: 99.9394 cm^3
• 极化性: 39.14005 Å^3
• 极化表面积: 106.6 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: 2
• Log P: -0.95
• LOG S: -1.97
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3