1-[4-(difluoromethoxy)-2-methylphenyl]-3-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase ID: 679807
• Molecular Formular: C16H23F2N3O3
• Molecular Mass: 343.3689264
• Monoisotopic Mass: 343.17074805
• SMILES: N1(C[C@H](NC(=O)Nc2c(cc(OC(F)F)cc2)C)[C@H](C1)O)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)OC(F)F)N[C@H]1CN(C[C@@H]1O)C(C)C
• InChI: InChI=1S/C16H23F2N3O3/c1-9(2)21-7-13(14(22)8-21)20-16(23)19-12-5-4-11(6-10(12)3)24-15(17)18/h4-6,9,13-15,22H,7-8H2,1-3H3,(H2,19,20,23)/t13-,14-/m0/s1
• InChIKey: NUZBCYLONMFZLE-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]urea
• Synonyms: N-[4-(difluoromethoxy)-2-methylphenyl]-N'-[(3S*,4S*)-4-hydroxy-1-isopropylpyrrolidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8703575
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.19055705
• LogD (pH = 7.4): 1.583509
• Log P: 2.4335299
• Molar Refractivity: 86.8579 cm^3
• Polarizability: 32.6335 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.5
• LOG S: -2.98
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5