(1S,5R)-3-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 683207
• 分子式: C22H25FN4
• 平均质量: 364.4591032
• 单一同位素质量: 364.20632504
• SMILES: c1(n2c(nc1c1ccc(cc1)F)cccc2)CN1C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Fc1ccc(cc1)c1nc2n(c1CN1C[C@@H]3CC[C@H](C1)N(C3)C)cccc2
• InChI: InChI=1S/C22H25FN4/c1-25-12-16-5-10-19(25)14-26(13-16)15-20-22(17-6-8-18(23)9-7-17)24-21-4-2-3-11-27(20)21/h2-4,6-9,11,16,19H,5,10,12-15H2,1H3/t16-,19-/m1/s1
• InChIKey: QYXYJQPIPHJXJN-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-(4-fluorophenyl)-3-{[(1S*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}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): -0.57996607
• LogD (pH = 7.4): 1.2213106
• Log P: 3.2139306
• 摩尔折射率: 107.2087 cm^3
• 极化性: 42.072037 Å^3
• 极化表面积: 23.78 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: 2.97
• LOG S: -3.39
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 3