2-methyl-9-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 414633
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1cn2c(n1)cccc2C)c1ccccc1
• InChI: InChI=1S/C25H30N4O/c1-19-7-6-10-23-26-22(17-29(19)23)24(30)28-13-11-25(12-14-28)15-21(16-27(2)18-25)20-8-4-3-5-9-20/h3-10,17,21H,11-16,18H2,1-2H3
• InChIKey: CCELZQFVLMHBPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-9-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-methyl-9-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37502763
• LogD (pH = 7.4): 1.0113401
• Log P: 2.9781737
• 摩尔折射率: 121.6891 cm^3
• 极化性: 45.90066 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.94
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2