(3S,4R)-4-(3-fluorophenyl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 610699
• Molecular Formular: C22H22FNO3
• Molecular Mass: 367.4133832
• Monoisotopic Mass: 367.15837179
• SMILES: C1(C(=O)N2C[C@H]([C@@H](C2)c2cc(F)ccc2)C(=O)O)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C22H22FNO3/c1-14-5-7-16(8-6-14)22(9-10-22)21(27)24-12-18(19(13-24)20(25)26)15-3-2-4-17(23)11-15/h2-8,11,18-19H,9-10,12-13H2,1H3,(H,25,26)/t18-,19+/m0/s1
• InChIKey: AYNLRRCAXPFGEQ-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.334087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6333184
• LogD (pH = 7.4): 0.8881117
• Log P: 3.8260279
• Molar Refractivity: 99.7056 cm^3
• Polarizability: 38.189198 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.71
• LOG S: -5.05
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4