(4aR,7aS)-N,N-dimethyl-4-[2-(methylamino)pyrimidine-5-carbonyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 467548
• 分子式: C15H22N6O4S
• 平均质量: 382.43798
• 单一同位素质量: 382.14232421
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C15H22N6O4S/c1-16-14-17-6-10(7-18-14)13(22)20-4-5-21(15(23)19(2)3)12-9-26(24,25)8-11(12)20/h6-7,11-12H,4-5,8-9H2,1-3H3,(H,16,17,18)/t11-,12+/m0/s1
• InChIKey: YDCQJQCHJXFNOE-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-N,N-dimethyl-4-[2-(methylamino)pyrimidine-5-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)pyrimidine-5-carbonyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-N,N-dimethyl-4-{[2-(methylamino)-5-pyrimidinyl]carbonyl}hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 15.81239
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5330899
• LogD (pH = 7.4): -2.5329976
• Log P: -2.5329964
• 摩尔折射率: 95.4675 cm^3
• 极化性: 36.18758 Å^3
• 极化表面积: 115.81 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: 1
• Log P: -2.45
• LOG S: -1.21
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 2