(3S,4S)-1-{[(3-fluorophenyl)methyl]carbamoyl}-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 598194
• Molecular Formular: C16H21FN2O3
• Molecular Mass: 308.3479432
• Monoisotopic Mass: 308.15362076
• SMILES: N1(C(=O)NCc2cc(F)ccc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C16H21FN2O3/c1-2-4-12-9-19(10-14(12)15(20)21)16(22)18-8-11-5-3-6-13(17)7-11/h3,5-7,12,14H,2,4,8-10H2,1H3,(H,18,22)(H,20,21)/t12-,14-/m1/s1
• InChIKey: WFHRUQOZSOMMIG-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[(3-fluorophenyl)methyl]carbamoyl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-{[(3-fluorophenyl)methyl]carbamoyl}-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{[(3-fluorobenzyl)amino]carbonyl}-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.215851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9092325
• LogD (pH = 7.4): -0.80968046
• Log P: 2.212929
• Molar Refractivity: 79.9622 cm^3
• Polarizability: 30.598465 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: 2.46
• LOG S: -3.55
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5