(3S,4S)-N-(2,3-difluorophenyl)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carboxamide

• ChemBase ID: 456487
• Molecular Formular: C14H18F2N2O3
• Molecular Mass: 300.3011264
• Monoisotopic Mass: 300.12854889
• SMILES: N1(C(=O)Nc2c(c(F)ccc2)F)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)Nc1cccc(c1F)F)C
• InChI: InChI=1S/C14H18F2N2O3/c1-8(2)21-12-7-18(6-11(12)19)14(20)17-10-5-3-4-9(15)13(10)16/h3-5,8,11-12,19H,6-7H2,1-2H3,(H,17,20)/t11-,12-/m0/s1
• InChIKey: IWWBMJZERSWJGA-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.192828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5944805
• LogD (pH = 7.4): 1.5944148
• Log P: 1.5944813
• Molar Refractivity: 73.6985 cm^3
• Polarizability: 27.492153 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.58
• LOG S: -1.89
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3