2-ethyl-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]pyrimidine

• ChemBase编号: 461533
• 分子式: C17H18FN3O
• 平均质量: 299.3427232
• 单一同位素质量: 299.14339043
• SMILES: N1(C(=O)c2cnc(nc2)CC)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O/c1-2-16-19-10-13(11-20-16)17(22)21-9-3-4-15(21)12-5-7-14(18)8-6-12/h5-8,10-11,15H,2-4,9H2,1H3
• InChIKey: YAXXYKMAZHAGFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-ethyl-5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]pyrimidine
• 别名: 2-ethyl-5-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7611225
• LogD (pH = 7.4): 2.7611344
• Log P: 2.7611346
• 摩尔折射率: 82.8856 cm^3
• 极化性: 30.881756 Å^3
• 极化表面积: 46.09 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: 1.3
• LOG S: -2.49
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3