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

• ChemBase编号: 641216
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C16H22N4O5S/c1-18(2)16(22)20-7-6-19(12-9-26(23,24)10-13(12)20)15(21)11-4-5-17-14(8-11)25-3/h4-5,8,12-13H,6-7,9-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: WIZYDRUTHFFOLN-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5419612
• LogD (pH = 7.4): -1.5419368
• Log P: -1.5419365
• 摩尔折射率: 93.2832 cm^3
• 极化性: 36.587765 Å^3
• 极化表面积: 100.12 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: 0
• Log P: -0.46
• LOG S: -2.9
• 极化表面积: 100.12 Å^2
• 可自由旋转的化学键: 2