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

• ChemBase编号: 760294
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nccc3)OCC)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnc1OCC
• InChI: InChI=1S/C16H23N3O5S/c1-2-24-15-12(4-3-5-17-15)16(21)19-7-6-18(8-9-20)13-10-25(22,23)11-14(13)19/h3-5,13-14,20H,2,6-11H2,1H3/t13-,14+/m1/s1
• InChIKey: MCMXGWDXRCBIDA-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2570273
• LogD (pH = 7.4): -1.2164737
• Log P: -1.2159314
• 摩尔折射率: 91.5828 cm^3
• 极化性: 36.335068 Å^3
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.0
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 5