(3S,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 859573
• 分子式: C19H20FNO3
• 平均质量: 329.3654032
• 单一同位素质量: 329.14272173
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(c(cc1)OC)F)c1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1F)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H20FNO3/c1-24-18-8-7-13(9-17(18)20)10-21-11-15(16(12-21)19(22)23)14-5-3-2-4-6-14/h2-9,15-16H,10-12H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: XZLBMGGBBUWFJY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(3-fluoro-4-methoxybenzyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.252614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45130253
• LogD (pH = 7.4): 0.44612235
• Log P: 0.45249203
• 摩尔折射率: 89.4738 cm^3
• 极化性: 34.457138 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.22
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5