1-{1-[3-(4-cyclopropanecarbonyl-3-fluorophenyl)phenyl]ethyl}pyrrolidine

• ChemBase编号: 766217
• 分子式: C22H24FNO
• 平均质量: 337.4304632
• 单一同位素质量: 337.18419261
• SMILES: c1(C(=O)C2CC2)c(cc(c2cc(C(N3CCCC3)C)ccc2)cc1)F
• Canonical SMILES: CC(c1cccc(c1)c1ccc(c(c1)F)C(=O)C1CC1)N1CCCC1
• InChI: InChI=1S/C22H24FNO/c1-15(24-11-2-3-12-24)17-5-4-6-18(13-17)19-9-10-20(21(23)14-19)22(25)16-7-8-16/h4-6,9-10,13-16H,2-3,7-8,11-12H2,1H3
• InChIKey: JTTALYDOYQUUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(4-cyclopropanecarbonyl-3-fluorophenyl)phenyl]ethyl}pyrrolidine
• IUPAC传统名: 1-{1-[3-(4-cyclopropanecarbonyl-3-fluorophenyl)phenyl]ethyl}pyrrolidine
• 别名: cyclopropyl[3-fluoro-3'-(1-pyrrolidin-1-ylethyl)biphenyl-4-yl]methanone

理论计算性质

JChem

• Acid pKa: 17.051825
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6421804
• LogD (pH = 7.4): 3.2147243
• Log P: 4.864386
• 摩尔折射率: 99.7151 cm^3
• 极化性: 39.48708 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.9
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5