(3S,4S)-N-[4-(2-fluorophenoxy)phenyl]-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carboxamide

• ChemBase ID: 854701
• Molecular Formular: C20H23FN2O4
• Molecular Mass: 374.4060232
• Monoisotopic Mass: 374.16418545
• SMILES: N1(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)Nc1ccc(cc1)Oc1ccccc1F)C
• InChI: InChI=1S/C20H23FN2O4/c1-13(2)26-19-12-23(11-17(19)24)20(25)22-14-7-9-15(10-8-14)27-18-6-4-3-5-16(18)21/h3-10,13,17,19,24H,11-12H2,1-2H3,(H,22,25)/t17-,19-/m0/s1
• InChIKey: QVUDJKLVJGYDFZ-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-[4-(2-fluorophenoxy)phenyl]-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-[4-(2-fluorophenoxy)phenyl]-3-hydroxy-4-isopropoxypyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-N-[4-(2-fluorophenoxy)phenyl]-3-hydroxy-4-isopropoxypyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9520667
• LogD (pH = 7.4): 2.9520662
• Log P: 2.9520667
• Molar Refractivity: 99.7229 cm^3
• Polarizability: 38.00325 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.6
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5