(4aR,7aS)-1-acetyl-4-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 850843
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1[C@@H]2[C@H](N(C(=O)C)CC1)CS(=O)(=O)C2
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C17H20N4O4S/c1-11-4-3-5-16-18-13(8-21(11)16)17(23)20-7-6-19(12(2)22)14-9-26(24,25)10-15(14)20/h3-5,8,14-15H,6-7,9-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: TTYRMQXWWRHSFK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5081209
• LogD (pH = 7.4): -1.5032047
• Log P: -1.5031416
• 摩尔折射率: 94.8494 cm^3
• 极化性: 36.663643 Å^3
• 极化表面积: 92.06 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: -0.91
• LOG S: -2.48
• 极化表面积: 92.06 Å^2
• 可自由旋转的化学键: 1