8-acetyl-2-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 721608
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12nc(cn1ccc(c2)C)CN1C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1cn3c(n1)cc(cc3)C)CCN(CC2)C(=O)C
• InChI: InChI=1S/C20H26N4O3/c1-14-3-6-23-11-16(21-18(23)9-14)12-24-13-20(10-17(24)19(26)27)4-7-22(8-5-20)15(2)25/h3,6,9,11,17H,4-5,7-8,10,12-13H2,1-2H3,(H,26,27)
• InChIKey: XIYLNJAXRRUZQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.957256 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 1.4301959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1254842
• LogD (pH = 7.4): -2.132323
• Log P: -2.1197135
• 摩尔折射率: 102.0348 cm^3

Provided by Chembridge

• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -4.57