(3S,4S)-1-{[4-(2-fluorophenyl)phenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 754414
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccc(c2c(F)cccc2)cc1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C21H25FN2O2/c22-19-4-2-1-3-18(19)17-7-5-16(6-8-17)13-23-14-20(21(25)15-23)24-9-11-26-12-10-24/h1-8,20-21,25H,9-15H2/t20-,21-/m0/s1
• InChIKey: GSNCVMIBJPDPQQ-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-(2-fluorophenyl)phenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[4-(2-fluorophenyl)phenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2'-fluorobiphenyl-4-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28006965
• LogD (pH = 7.4): 1.424015
• Log P: 2.7626212
• 摩尔折射率: 100.7106 cm^3
• 极化性: 40.40907 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.59
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4