(3S,4R)-4-(2-methoxyphenyl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 416205
• 分子式: C19H18F3NO3
• 平均质量: 365.3463296
• 单一同位素质量: 365.1238781
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1c(c(c(cc1)F)F)F)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C19H18F3NO3/c1-26-16-5-3-2-4-12(16)13-9-23(10-14(13)19(24)25)8-11-6-7-15(20)18(22)17(11)21/h2-7,13-14H,8-10H2,1H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: QICRFHXBSCEHBL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-(2,3,4-trifluorobenzyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0528774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74953985
• LogD (pH = 7.4): 0.63871837
• Log P: 0.74793965
• 摩尔折射率: 89.9066 cm^3
• 极化性: 33.92825 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: 2.99
• LOG S: -6.49
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5