1-methyl-8-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 720683
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1cn2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C19H22N4O4/c1-12-3-4-15-20-14(11-23(15)10-12)17(25)22-7-5-19(6-8-22)13(18(26)27)9-16(24)21(19)2/h3-4,10-11,13H,5-9H2,1-2H3,(H,26,27)
• InChIKey: JTVWVHIDPRKTNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4982748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.827298
• LogD (pH = 7.4): -3.445383
• Log P: -0.84044945
• 摩尔折射率: 98.0705 cm^3
• 极化性: 36.661797 Å^3
• 极化表面积: 95.22 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.22
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 2