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

• ChemBase编号: 473649
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncccc3O)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncccc1O)C
• InChI: InChI=1S/C17H23N3O5S/c1-11(2)8-15(22)19-6-7-20(13-10-26(24,25)9-12(13)19)17(23)16-14(21)4-3-5-18-16/h3-5,11-13,21H,6-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: GXISFHULXQFRLH-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5167575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06776697
• LogD (pH = 7.4): -0.16736828
• Log P: 0.07187929
• 摩尔折射率: 93.4218 cm^3
• 极化性: 37.18754 Å^3
• 极化表面积: 107.88 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: 0.27
• LOG S: -3.52
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 3