(4aS,7aR)-1-(3-hydroxybenzoyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 338899
• 分子式: C19H22N2O5S
• 平均质量: 390.45338
• 单一同位素质量: 390.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(O)ccc3)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C19H22N2O5S/c1-13-5-6-16(26-13)10-20-7-8-21(18-12-27(24,25)11-17(18)20)19(23)14-3-2-4-15(22)9-14/h2-6,9,17-18,22H,7-8,10-12H2,1H3/t17-,18+/m1/s1
• InChIKey: DNOGBPBCRWJSCE-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.816812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53226197
• LogD (pH = 7.4): 0.56213236
• Log P: 0.57896453
• 摩尔折射率: 100.0562 cm^3
• 极化性: 39.187107 Å^3
• 极化表面积: 91.06 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: 0.59
• LOG S: -1.97
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 3