(4aS,7aR)-6,6-dioxo-N-propyl-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 479462
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C16H22N4O4S/c1-2-6-18-16(22)20-9-8-19(13-10-25(23,24)11-14(13)20)15(21)12-5-3-4-7-17-12/h3-5,7,13-14H,2,6,8-11H2,1H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: ZCZURAZJNVPBHB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-6,6-dioxo-N-propyl-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aS,7aR)-6,6-dioxo-N-propyl-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aS*,7aR*)-N-propyl-4-(2-pyridinylcarbonyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.50703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9372335
• LogD (pH = 7.4): -0.93721837
• Log P: -0.9372181
• 摩尔折射率: 90.5104 cm^3
• 极化性: 35.860695 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.62
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 3