3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-[3-(2-methoxyphenyl)phenyl]urea

• ChemBase ID: 694029
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: C(=O)(Nc1cc(c2c(OC)cccc2)ccc1)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: COc1ccccc1c1cccc(c1)NC(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C19H22FN3O2/c1-25-18-8-3-2-7-17(18)13-5-4-6-15(9-13)23-19(24)22-12-16-10-14(20)11-21-16/h2-9,14,16,21H,10-12H2,1H3,(H2,22,23,24)/t14-,16-/m0/s1
• InChIKey: XBMLOIZVBYFWFZ-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-[3-(2-methoxyphenyl)phenyl]urea
• IUPAC Traditional name: 3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-[3-(2-methoxyphenyl)phenyl]urea
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-N'-(2'-methoxybiphenyl-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409737
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5674607
• LogD (pH = 7.4): 0.95310897
• Log P: 2.4351962
• Molar Refractivity: 95.6552 cm^3
• Polarizability: 37.646145 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.41
• LOG S: -3.76
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5