(4aR,7aS)-1-methyl-4-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 553848
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)c3ncccc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H19N5O3S/c1-21-6-7-22(15-11-26(24,25)10-14(15)21)17(23)12-8-19-16(20-9-12)13-4-2-3-5-18-13/h2-5,8-9,14-15H,6-7,10-11H2,1H3/t14-,15+/m1/s1
• InChIKey: KKALLYKOIPUVAD-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-{[2-(2-pyridinyl)-5-pyrimidinyl]carbonyl}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): -0.5944078
• LogD (pH = 7.4): -0.53947616
• Log P: -0.53872895
• 摩尔折射率: 105.4686 cm^3
• 极化性: 37.93894 Å^3
• 极化表面积: 96.36 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: -1.28
• LOG S: -2.14
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 2