1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase编号: 329355
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n12c(nc(c1)CCC(=O)N1CC(c3c(C)cccc3)(CC1)O)cccc2
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-16-6-2-3-7-18(16)21(26)11-13-24(15-21)20(25)10-9-17-14-23-12-5-4-8-19(23)22-17/h2-8,12,14,26H,9-11,13,15H2,1H3
• InChIKey: MWVVVIKJJLFDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• 别名: 1-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.660395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0365779
• LogD (pH = 7.4): 1.7485828
• Log P: 1.775955
• 摩尔折射率: 101.4391 cm^3
• 极化性: 38.62691 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.21
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4