(3S,4S)-4-cyclopropyl-1-{[2-(2-fluorophenyl)ethyl]carbamoyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 384039
• Molecular Formular: C17H21FN2O3
• Molecular Mass: 320.3586432
• Monoisotopic Mass: 320.15362076
• SMILES: N1(C(=O)NCCc2c(F)cccc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)NCCc1ccccc1F
• InChI: InChI=1S/C17H21FN2O3/c18-15-4-2-1-3-12(15)7-8-19-17(23)20-9-13(11-5-6-11)14(10-20)16(21)22/h1-4,11,13-14H,5-10H2,(H,19,23)(H,21,22)/t13-,14+/m0/s1
• InChIKey: SNTDNKYNZLJIIP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-{[2-(2-fluorophenyl)ethyl]carbamoyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-{[2-(2-fluorophenyl)ethyl]carbamoyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-({[2-(2-fluorophenyl)ethyl]amino}carbonyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.110174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47627568
• LogD (pH = 7.4): -1.2122027
• Log P: 1.8803147
• Molar Refractivity: 82.8626 cm^3
• Polarizability: 31.716606 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -3.67
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5