8-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 663303
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c12nc(cn1ccc(c2)C)CN1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)Cc1cn2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)12-25-15-21(11-20(25)26)5-8-23(9-6-21)13-18-14-24-7-4-17(3)10-19(24)22-18/h4,7,10,14,16H,5-6,8-9,11-13,15H2,1-3H3
• InChIKey: KQSORKPXKTTYNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22017829
• LogD (pH = 7.4): 1.4747355
• Log P: 1.9801173
• 摩尔折射率: 105.3034 cm^3
• 极化性: 40.26621 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.12
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4