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

• ChemBase ID: 659606
• Molecular Formular: C16H17F2NO3
• Molecular Mass: 309.3078864
• Monoisotopic Mass: 309.11764985
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1c(cc(cc1)F)F)C1CC1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H17F2NO3/c17-11-4-3-10(14(18)6-11)5-15(20)19-7-12(9-1-2-9)13(8-19)16(21)22/h3-4,6,9,12-13H,1-2,5,7-8H2,(H,21,22)/t12-,13+/m0/s1
• InChIKey: USBGWMDIJWNXSN-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9680269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4138887
• LogD (pH = 7.4): -1.2230299
• Log P: 1.9540917
• Molar Refractivity: 74.8599 cm^3
• Polarizability: 28.499449 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: 2.04
• LOG S: -3.2
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4