1-(4-chloro-2-methylphenyl)-3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea

• ChemBase ID: 406870
• Molecular Formular: C14H20ClN3O2
• Molecular Mass: 297.7805
• Monoisotopic Mass: 297.12440458
• SMILES: C(=O)(Nc1c(cc(cc1)Cl)C)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C14H20ClN3O2/c1-9-5-10(15)3-4-13(9)17-14(20)16-11-6-12(8-19)18(2)7-11/h3-5,11-12,19H,6-8H2,1-2H3,(H2,16,17,20)/t11-,12+/m1/s1
• InChIKey: BJPXLODAVSKNEX-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-methylphenyl)-3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-(4-chloro-2-methylphenyl)-3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea
• Synonyms: N-(4-chloro-2-methylphenyl)-N'-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.688307
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.922976
• LogD (pH = 7.4): 0.8423887
• Log P: 1.5550642
• Molar Refractivity: 80.8886 cm^3
• Polarizability: 30.623592 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.59
• LOG S: -3.58
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3