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

• ChemBase编号: 773710
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C16H23N5O4S/c1-17-14-8-11(4-5-18-14)15(22)20-6-7-21(16(23)19(2)3)13-10-26(24,25)9-12(13)20/h4-5,8,12-13H,6-7,9-10H2,1-3H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: ZHQBRRHLNUQIGK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-[2-(methylamino)pyridine-4-carbonyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-N,N-dimethyl-4-[2-(methylamino)pyridine-4-carbonyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-[2-(methylamino)isonicotinoyl]hexahydrothieno[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: 1
• LogD (pH = 5.5): -1.9981148
• LogD (pH = 7.4): -1.9127011
• Log P: -1.9114871
• 摩尔折射率: 97.0138 cm^3
• 极化性: 37.01936 Å^3
• 极化表面积: 102.92 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: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.42
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 2