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

• ChemBase ID: 836436
• Molecular Formular: C13H16Cl2FN3O
• Molecular Mass: 320.1900432
• Monoisotopic Mass: 319.06544573
• SMILES: C(=O)(NCc1c(cc(cc1)Cl)Cl)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)NCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H16Cl2FN3O/c14-9-2-1-8(12(15)3-9)5-18-13(20)19-7-11-4-10(16)6-17-11/h1-3,10-11,17H,4-7H2,(H2,18,19,20)/t10-,11-/m0/s1
• InChIKey: KLQALBXJCWVNMU-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.983513
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.1420218
• LogD (pH = 7.4): 0.37854508
• Log P: 1.860636
• Molar Refractivity: 76.7196 cm^3
• Polarizability: 29.916967 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.85
• LOG S: -3.12
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 4