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

• ChemBase编号: 504996
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cn3c(ncc3)cc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccc2n(c1)ccn2)C
• InChI: InChI=1S/C18H20N4O4/c1-20-15(23)10-13(17(25)26)18(20)4-7-21(8-5-18)16(24)12-2-3-14-19-6-9-22(14)11-12/h2-3,6,9,11,13H,4-5,7-8,10H2,1H3,(H,25,26)
• InChIKey: ASJSKOXWMVTVTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8205466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5010386
• LogD (pH = 7.4): -3.6154394
• Log P: -2.439282
• 摩尔折射率: 93.4013 cm^3
• 极化性: 34.902275 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: -0.81
• LOG S: -2.42
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 2