2-(2-hydroxyethyl)-9-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 682520
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n2c(nc1C)cccc2)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2c(C)nc3n2cccc3)CCC1=O
• InChI: InChI=1S/C20H28N4O2/c1-16-17(24-9-3-2-4-18(24)21-16)14-22-10-7-20(8-11-22)6-5-19(26)23(15-20)12-13-25/h2-4,9,25H,5-8,10-15H2,1H3
• InChIKey: CGUHEDHKPGKWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.92
• LOG S: -2.58
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): -3.2122405
• LogD (pH = 7.4): -1.3193516
• Log P: -0.053241186
• 摩尔折射率: 102.4025 cm^3
• 极化性: 39.045753 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1