(1R,5R)-3-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 426771
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C19H25FN4O/c1-3-9-22-10-14-7-8-15(22)12-23(11-14)19(25)17-18(20)24-13(2)5-4-6-16(24)21-17/h4-6,14-15H,3,7-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: FLOIXGJMFQHBRY-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-fluoro-5-methyl-2-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0190581
• LogD (pH = 7.4): 0.7001583
• Log P: 1.9709556
• 摩尔折射率: 96.9009 cm^3
• 极化性: 36.051388 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.5
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3