1-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-3-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea

• ChemBase ID: 555761
• Molecular Formular: C20H24FN3OS
• Molecular Mass: 373.4874632
• Monoisotopic Mass: 373.16241162
• SMILES: C(=O)(Nc1c(SCc2c(F)cccc2)cccc1)NCC[C@@H]1NCCC1
• Canonical SMILES: O=C(Nc1ccccc1SCc1ccccc1F)NCC[C@H]1CCCN1
• InChI: InChI=1S/C20H24FN3OS/c21-17-8-2-1-6-15(17)14-26-19-10-4-3-9-18(19)24-20(25)23-13-11-16-7-5-12-22-16/h1-4,6,8-10,16,22H,5,7,11-14H2,(H2,23,24,25)/t16-/m1/s1
• InChIKey: GKRGMEPTBCZIEZ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-3-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea
• IUPAC Traditional name: 1-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-3-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea
• Synonyms: N-{2-[(2-fluorobenzyl)thio]phenyl}-N'-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5901985
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.41313607
• LogD (pH = 7.4): 0.506849
• Log P: 3.485116
• Molar Refractivity: 106.9325 cm^3
• Polarizability: 40.47929 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.92
• LOG S: -4.42
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 7