8-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 857361
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1c(C)nc2n1ccc(c2)C
• InChI: InChI=1S/C20H26N4O3/c1-13-4-7-24-16(10-13)21-14(2)17(24)18(25)23-8-5-20(6-9-23)11-15(19(26)27)22(3)12-20/h4,7,10,15H,5-6,8-9,11-12H2,1-3H3,(H,26,27)
• InChIKey: GBTAMERDWYNWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0109392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1470046
• LogD (pH = 7.4): -2.0291164
• Log P: -2.0303497
• 摩尔折射率: 103.0839 cm^3
• 极化性: 38.681545 Å^3
• 极化表面积: 78.15 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: 1.04
• LOG S: -4.86
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 2