2-methyl-8-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 617863
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC2(N=C(NC2=O)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H26N6O2/c1-15-22-20(29)21(24-15)7-12-25(13-8-21)14-16-18(19(28)26-9-4-5-10-26)23-17-6-2-3-11-27(16)17/h2-3,6,11H,4-5,7-10,12-14H2,1H3,(H,22,24,29)
• InChIKey: SFFSAJLRRQPULR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-methyl-8-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-methyl-8-{[2-(pyrrolidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.248351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5360875
• LogD (pH = 7.4): -0.82104594
• Log P: -0.32864207
• 摩尔折射率: 110.3267 cm^3
• 极化性: 41.36429 Å^3
• 极化表面积: 82.31 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.18
• 极化表面积: 82.31 Å^2
• 可自由旋转的化学键: 3