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

• ChemBase编号: 559917
• 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)c3ncccc3O)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)c1ncccc1O)C(C)C
• InChI: InChI=1S/C16H21N3O5S/c1-10(2)15(21)18-6-7-19(12-9-25(23,24)8-11(12)18)16(22)14-13(20)4-3-5-17-14/h3-5,10-12,20H,6-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: PIDXUFJGQYRFIR-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-4-isobutyryl-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): -0.12083454
• LogD (pH = 7.4): -0.35596976
• Log P: -0.1167222
• 摩尔折射率: 88.8467 cm^3
• 极化性: 35.362534 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: -0.26
• LOG S: -2.97
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 2