1-{4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 497666
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H21FN2O2/c1-11-17(12(2)21-18(11)13(3)23)19(24)22-9-8-15(10-22)14-4-6-16(20)7-5-14/h4-7,15,21H,8-10H2,1-3H3
• InChIKey: JRGIMLCYGCUVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.47024
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5890298
• LogD (pH = 7.4): 2.5890267
• Log P: 2.58903
• 摩尔折射率: 92.4838 cm^3
• 极化性: 34.044697 Å^3
• 极化表面积: 53.17 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: 2
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.63
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3