8-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 449004
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n12c(nc(c1)CCC(=O)N1CCC3(CN(C(C(=O)O)C3)C)CC1)cccc2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C)C(=O)O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H26N4O3/c1-22-14-20(12-16(22)19(26)27)7-10-23(11-8-20)18(25)6-5-15-13-24-9-3-2-4-17(24)21-15/h2-4,9,13,16H,5-8,10-12,14H2,1H3,(H,26,27)
• InChIKey: SCCAPHMCZXPCOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5542142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.031396
• LogD (pH = 7.4): -2.320118
• Log P: -2.3023467
• 摩尔折射率: 101.8023 cm^3
• 极化性: 39.034122 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -4.77
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4