(3S,4R)-4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 345424
• 分子式: C18H18FNO3
• 平均质量: 315.3388232
• 单一同位素质量: 315.12707166
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1cc(O)ccc1)C(=O)O
• Canonical SMILES: Oc1cccc(c1)CN1C[C@H]([C@@H](C1)c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C18H18FNO3/c19-14-5-2-4-13(8-14)16-10-20(11-17(16)18(22)23)9-12-3-1-6-15(21)7-12/h1-8,16-17,21H,9-11H2,(H,22,23)/t16-,17+/m0/s1
• InChIKey: PVRYXAPQPAILNU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(3-hydroxybenzyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2967727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30612895
• LogD (pH = 7.4): 0.29119286
• Log P: 0.30718648
• 摩尔折射率: 84.9915 cm^3
• 极化性: 32.55015 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 2.38
• LOG S: -5.02
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4