2-acetyl-8-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 383477
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CCC2(CN(C(C(=O)O)C2)C(=O)C)CC1
• Canonical SMILES: O=C(c1nc2n(c1)c(C)ccc2)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H24N4O4/c1-13-4-3-5-17-21-15(11-23(13)17)18(26)22-8-6-20(7-9-22)10-16(19(27)28)24(12-20)14(2)25/h3-5,11,16H,6-10,12H2,1-2H3,(H,27,28)
• InChIKey: BIOBLMXJXMMBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1278977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9834303
• LogD (pH = 7.4): -3.4025297
• Log P: -0.80642015
• 摩尔折射率: 102.6226 cm^3
• 极化性: 38.4925 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: -0.3
• LOG S: -3.06
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 2