(3S,4S)-4-cyclopropyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 772953
• Molecular Formular: C17H20FNO2
• Molecular Mass: 289.3446032
• Monoisotopic Mass: 289.14780711
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)C/C=C/c1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H20FNO2/c18-14-7-3-12(4-8-14)2-1-9-19-10-15(13-5-6-13)16(11-19)17(20)21/h1-4,7-8,13,15-16H,5-6,9-11H2,(H,20,21)/b2-1+/t15-,16+/m0/s1
• InChIKey: DXYKKQNGEJJSTJ-WJGOZPTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4242723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35139924
• LogD (pH = 7.4): 0.35182327
• Log P: 0.35338733
• Molar Refractivity: 80.5816 cm^3
• Polarizability: 30.654713 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -5.92
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5