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

• ChemBase编号: 429783
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n2c(nc1C)cccc2)CN1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2c(C)nc3n2cccc3)CCC1=O
• InChI: InChI=1S/C21H30N4O2/c1-17-18(25-11-3-2-5-19(25)22-17)15-23-12-8-21(9-13-23)7-6-20(27)24(16-21)10-4-14-26/h2-3,5,11,26H,4,6-10,12-16H2,1H3
• InChIKey: ZLUCFDVIRWOVEA-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1522808
• LogD (pH = 7.4): -1.2593919
• Log P: 0.0067185536
• 摩尔折射率: 107.2679 cm^3
• 极化性: 40.886093 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.87
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5