7-[(2-fluoro-5-methoxyphenyl)methyl]-2-{imidazo[1,2-a]pyridine-2-carbonyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 316639
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1nc2n(c1)cccc2)F
• InChI: InChI=1S/C24H27FN4O2/c1-31-19-6-7-20(25)18(13-19)14-27-10-4-8-24(16-27)9-12-29(17-24)23(30)21-15-28-11-3-2-5-22(28)26-21/h2-3,5-7,11,13,15H,4,8-10,12,14,16-17H2,1H3
• InChIKey: BBWDJJLHELVSKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-{imidazo[1,2-a]pyridine-2-carbonyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-{imidazo[1,2-a]pyridine-2-carbonyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57099843
• LogD (pH = 7.4): 2.2623606
• Log P: 2.7006783
• 摩尔折射率: 118.51 cm^3
• 极化性: 44.544098 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.04
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3