7-(2-hydroxyethyl)-2-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 687756
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c12nc(cn1ccc(c2)C)CN1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C19H26N4O2/c1-15-3-7-23-13-16(20-17(23)11-15)12-21-8-5-19(14-21)4-2-6-22(9-10-24)18(19)25/h3,7,11,13,24H,2,4-6,8-10,12,14H2,1H3
• InChIKey: GZVARNZGSLUQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3188353
• LogD (pH = 7.4): -0.5869717
• Log P: 0.5576465
• 摩尔折射率: 97.9033 cm^3
• 极化性: 37.20489 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.41
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4