(1S,5R)-3-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 516599
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nc2n(c1F)cccc2C
• InChI: InChI=1S/C17H19FN4O2/c1-10-4-3-7-22-14(18)13(19-15(10)22)17(24)21-8-11-5-6-12(9-21)20(2)16(11)23/h3-4,7,11-12H,5-6,8-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: CRAIBZHSCSXSKQ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.74581695
• LogD (pH = 7.4): 0.7459477
• Log P: 0.7459494
• 摩尔折射率: 87.193 cm^3
• 极化性: 32.13088 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