8-{imidazo[1,2-a]pyridine-2-carbonyl}-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 704767
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-25-16-19(18-7-3-2-4-8-18)15-23(25)10-13-26(14-11-23)22(28)20-17-27-12-6-5-9-21(27)24-20/h2-9,12,17,19H,10-11,13-16H2,1H3
• InChIKey: TWQMAZBGKFJIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{imidazo[1,2-a]pyridine-2-carbonyl}-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-{imidazo[1,2-a]pyridine-2-carbonyl}-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1231993
• LogD (pH = 7.4): 0.043268777
• Log P: 2.2985413
• 摩尔折射率: 111.8845 cm^3
• 极化性: 42.291313 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: 2.38
• LOG S: -3.96
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2