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

• ChemBase ID: 861301
• Molecular Formular: C20H19F2NO4
• Molecular Mass: 375.3659664
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(2,4-difluorophenyl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(2,4-difluorophenyl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(2,4-difluorophenyl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9683423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1224635
• LogD (pH = 7.4): -0.5145834
• Log P: 2.6623626
• Molar Refractivity: 94.0707 cm^3
• Polarizability: 35.76162 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.49
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5