(1S,6R)-9-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 457899
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C16H17ClN4O2/c1-9-15(20-8-10(17)2-5-13(20)19-9)16(23)21-11-3-4-12(21)7-18-14(22)6-11/h2,5,8,11-12H,3-4,6-7H2,1H3,(H,18,22)/t11-,12+/m1/s1
• InChIKey: NQYNHFHFZRXVFB-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.39693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13739419
• LogD (pH = 7.4): 0.19766477
• Log P: 0.19849397
• 摩尔折射率: 86.4973 cm^3
• 极化性: 32.49198 Å^3
• 极化表面积: 66.71 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: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.41
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 1