(4aR,7aS)-1-methyl-4-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 738736
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3n4c(nc3C)cccc4)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C17H22N4O3S/c1-12-13(20-6-4-3-5-16(20)18-12)9-17(22)21-8-7-19(2)14-10-25(23,24)11-15(14)21/h3-6,14-15H,7-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: PSGWUFZQCRCAFS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.39
• 极化表面积: 74.99 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1209195
• LogD (pH = 7.4): -1.3115925
• Log P: -1.283911
• 摩尔折射率: 94.3209 cm^3
• 极化性: 37.115517 Å^3
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 2