2-ethyl-9-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 670733
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n2c(nc1C)cccc2)CN1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2c(C)nc3n2cccc3)CCC1=O
• InChI: InChI=1S/C20H28N4O/c1-3-23-15-20(8-7-19(23)25)9-12-22(13-10-20)14-17-16(2)21-18-6-4-5-11-24(17)18/h4-6,11H,3,7-10,12-15H2,1-2H3
• InChIKey: UWBUHAMTLZMXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1653304
• LogD (pH = 7.4): -0.27244163
• Log P: 0.9936688
• 摩尔折射率: 100.8588 cm^3
• 极化性: 38.424538 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.45
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3