(3R,4R)-3-cyclopropyl-1-[3-(4-fluorophenyl)benzoyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 655702
• 分子式: C21H22FNO2
• 平均质量: 339.4032832
• 单一同位素质量: 339.16345717
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)F)ccc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C21H22FNO2/c1-14-12-23(13-21(14,25)18-7-8-18)20(24)17-4-2-3-16(11-17)15-5-9-19(22)10-6-15/h2-6,9-11,14,18,25H,7-8,12-13H2,1H3/t14-,21+/m1/s1
• InChIKey: OPJYXHJYSUIYRM-SZNDQCEHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-[3-(4-fluorophenyl)benzoyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-[3-(4-fluorophenyl)benzoyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-[(4'-fluorobiphenyl-3-yl)carbonyl]-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933807
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5029347
• LogD (pH = 7.4): 3.5029347
• Log P: 3.502935
• 摩尔折射率: 95.3893 cm^3
• 极化性: 37.644188 Å^3
• 极化表面积: 40.54 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: 2.39
• LOG S: -3.72
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3