2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 398145
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12n(c(CC(=O)N3CCC4(OCCC4)CC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C18H23N3O2/c1-14-4-2-8-21-15(13-19-17(14)21)12-16(22)20-9-6-18(7-10-20)5-3-11-23-18/h2,4,8,13H,3,5-7,9-12H2,1H3
• InChIKey: RPSFVVLBLMXYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethanone
• 别名: 8-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.032391183
• LogD (pH = 7.4): 0.7105856
• Log P: 0.761882
• 摩尔折射率: 89.6844 cm^3
• 极化性: 33.909184 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: 1.65
• LOG S: -2.9
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2