(4aR,7aS)-1-methyl-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 578550
• 分子式: C15H18N6O3S
• 平均质量: 362.40682
• 单一同位素质量: 362.11610947
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n4cnnc4)ncc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C15H18N6O3S/c1-19-4-5-21(13-8-25(23,24)7-12(13)19)15(22)11-2-3-16-14(6-11)20-9-17-18-10-20/h2-3,6,9-10,12-13H,4-5,7-8H2,1H3/t12-,13+/m1/s1
• InChIKey: WOJUTCXDAVVLSE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.9986048
• LogD (pH = 7.4): -1.9233024
• Log P: -1.9222533
• 摩尔折射率: 102.2433 cm^3
• 极化性: 35.05252 Å^3
• 极化表面积: 101.29 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: 7
• 质子供体: 0
• Log P: -2.45
• LOG S: -1.06
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 2