1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(3-methoxyphenyl)pyrrolidine

• ChemBase编号: 781354
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1nc2n(c1F)cc(cc2)C
• InChI: InChI=1S/C20H20FN3O2/c1-13-8-9-17-22-18(19(21)24(17)12-13)20(25)23-10-4-7-16(23)14-5-3-6-15(11-14)26-2/h3,5-6,8-9,11-12,16H,4,7,10H2,1-2H3
• InChIKey: QECZLNVSTSCBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(3-methoxyphenyl)pyrrolidine
• IUPAC传统名: 1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(3-methoxyphenyl)pyrrolidine
• 别名: 3-fluoro-2-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-6-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0205007
• LogD (pH = 7.4): 3.0206442
• Log P: 3.020646
• 摩尔折射率: 97.9353 cm^3
• 极化性: 36.31419 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.69
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3