1-(4-fluorophenyl)-4-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)butane-1,4-dione

• ChemBase编号: 787508
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FNO3/c23-20-6-4-19(5-7-20)21(26)8-9-22(27)24-11-10-17(14-24)12-16-2-1-3-18(13-16)15-25/h1-7,13,17,25H,8-12,14-15H2
• InChIKey: IYEGSHYUCPXJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-{3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 14.70791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7206607
• LogD (pH = 7.4): 2.7206607
• Log P: 2.7206607
• 摩尔折射率: 102.7106 cm^3
• 极化性: 39.141582 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7