2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 332387
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12n(c(CC(=O)N3CCC4(CC3)CCOCC4)cn1)cccc2C
• Canonical SMILES: O=C(N1CCC2(CC1)CCOCC2)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C19H25N3O2/c1-15-3-2-8-22-16(14-20-18(15)22)13-17(23)21-9-4-19(5-10-21)6-11-24-12-7-19/h2-3,8,14H,4-7,9-13H2,1H3
• InChIKey: OAXLDKCREWVFMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29177254
• LogD (pH = 7.4): 1.0347493
• Log P: 1.0860457
• 摩尔折射率: 94.4933 cm^3
• 极化性: 35.748775 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.97
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2