1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 564091
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C20H21N3O2/c1-14-7-8-18-21-17(12-23(18)11-14)19(24)22-10-9-20(25,13-22)16-6-4-3-5-15(16)2/h3-8,11-12,25H,9-10,13H2,1-2H3
• InChIKey: RDDAOTAMEGVUAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-(2-methylphenyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.65968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3676732
• LogD (pH = 7.4): 2.3764632
• Log P: 2.3765767
• 摩尔折射率: 97.8797 cm^3
• 极化性: 36.499363 Å^3
• 极化表面积: 57.84 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: 1
• Log P: 1.61
• LOG S: -3.02
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2