(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 735672
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncccc3O)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C18H20N4O4S/c23-16-2-1-5-20-17(16)18(24)22-9-8-21(10-13-3-6-19-7-4-13)14-11-27(25,26)12-15(14)22/h1-7,14-15,23H,8-12H2/t14-,15+/m1/s1
• InChIKey: VPOKTCFYDLNUCZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-6,6-dioxido-4-(4-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.5180144
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.13088168
• LogD (pH = 7.4): -0.32051826
• Log P: -0.080337964
• 摩尔折射率: 97.8298 cm^3
• 极化性: 38.770966 Å^3
• 极化表面积: 103.7 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: 7
• 质子供体: 1
• Log P: -0.41
• LOG S: -1.69
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3