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

• ChemBase编号: 861301
• 分子式: C20H19F2NO4
• 平均质量: 375.3659664
• 单一同位素质量: 375.12821453
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1c(cc(cc1)F)F)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H19F2NO4/c1-27-18-5-3-2-4-14(18)15-10-23(11-16(15)20(25)26)19(24)8-12-6-7-13(21)9-17(12)22/h2-7,9,15-16H,8,10-11H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: JSWPHCUULDXWOC-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9683423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1224635
• LogD (pH = 7.4): -0.5145834
• Log P: 2.6623626
• 摩尔折射率: 94.0707 cm^3
• 极化性: 35.76162 Å^3
• 极化表面积: 66.84 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: -4.49
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5