4-{3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 509622
• 分子式: C22H26FNO2
• 平均质量: 355.4457432
• 单一同位素质量: 355.1947573
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C22H26FNO2/c1-22(2,26)12-10-16-6-5-7-17(14-16)21(25)24-13-11-18(15-24)19-8-3-4-9-20(19)23/h3-9,14,18,26H,10-13,15H2,1-2H3
• InChIKey: CXMJRJUMNFIBTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9815462
• LogD (pH = 7.4): 3.9815462
• Log P: 3.9815462
• 摩尔折射率: 102.4827 cm^3
• 极化性: 38.788292 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 2.88
• LOG S: -4.25
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5