(1S,6R)-9-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 329896
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C17H19FN4O2/c1-10-5-6-21-13(7-10)19-15(16(21)18)17(24)22-11-3-4-12(22)9-20(2)14(23)8-11/h5-7,11-12H,3-4,8-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: PGRVMZYZKPVSFR-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6974146
• LogD (pH = 7.4): 0.69749093
• Log P: 0.6974919
• 摩尔折射率: 86.9603 cm^3
• 极化性: 32.13134 Å^3
• 极化表面积: 57.92 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: 0
• Log P: 0.03
• LOG S: -2.94
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 1