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

• ChemBase编号: 794663
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nccc3)O)CCN([C@@H]2C1)C(=O)C(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnc1O)C(C)C
• InChI: InChI=1S/C16H21N3O5S/c1-10(2)15(21)18-6-7-19(13-9-25(23,24)8-12(13)18)16(22)11-4-3-5-17-14(11)20/h3-5,10,12-13H,6-9H2,1-2H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: QLUDHACPWGEDCA-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.011735
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09185288
• LogD (pH = 7.4): 0.09083906
• Log P: 0.09188501
• 摩尔折射率: 89.5322 cm^3
• 极化性: 35.360504 Å^3
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.83
• LOG S: -1.63
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 2