8-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 826213
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n12c(nc(c1)CN1C(=O)CCC3(OCCC3)CC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C18H23N3O2/c1-14-3-4-16-19-15(13-21(16)11-14)12-20-9-8-18(6-2-10-23-18)7-5-17(20)22/h3-4,11,13H,2,5-10,12H2,1H3
• InChIKey: NCJOBGXISUEWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41758168
• LogD (pH = 7.4): 1.1251011
• Log P: 1.1520543
• 摩尔折射率: 89.1743 cm^3
• 极化性: 33.907505 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: 1.59
• LOG S: -2.84
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2