2-(2-methoxyethyl)-9-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 702024
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)c2cn3c(n2)ccc(c3)C)CCC1=O
• InChI: InChI=1S/C21H28N4O3/c1-16-3-4-18-22-17(14-25(18)13-16)20(27)23-9-7-21(8-10-23)6-5-19(26)24(15-21)11-12-28-2/h3-4,13-14H,5-12,15H2,1-2H3
• InChIKey: AEOAIRLEMMVRIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-9-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-9-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7854699
• LogD (pH = 7.4): 0.794268
• Log P: 0.7943814
• 摩尔折射率: 107.683 cm^3
• 极化性: 40.45794 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.56
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4