4-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-azaspiro[2.5]octane

• ChemBase编号: 510400
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1C2(CC2)CCCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCCC31CC3)cccc2C)N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-16-5-4-10-25-17(15-24-9-3-2-6-21(24)7-8-21)18(22-19(16)25)20(26)23-11-13-27-14-12-23/h4-5,10H,2-3,6-9,11-15H2,1H3
• InChIKey: QCJKTEGTJKVTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-azaspiro[2.5]octane
• IUPAC传统名: 4-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-azaspiro[2.5]octane
• 别名: 3-(4-azaspiro[2.5]oct-4-ylmethyl)-8-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45529097
• LogD (pH = 7.4): 1.2799339
• Log P: 1.8394104
• 摩尔折射率: 106.2149 cm^3
• 极化性: 40.023098 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.59
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3