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

• ChemBase编号: 478498
• 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)N(C)C)CCN([C@H]2C1)C(=O)c1cnc(cc1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(nc1)C)N(C)C
• InChI: InChI=1S/C16H22N4O4S/c1-11-4-5-12(8-17-11)15(21)19-6-7-20(16(22)18(2)3)14-10-25(23,24)9-13(14)19/h4-5,8,13-14H,6-7,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: BBTIYNNAQKKZBI-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8758962
• LogD (pH = 7.4): -1.8477247
• Log P: -1.8473525
• 摩尔折射率: 91.098 cm^3
• 极化性: 35.78351 Å^3
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.16
• LOG S: -2.19
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 1