3-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}-1-(4-methylphenyl)urea

• ChemBase ID: 556787
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: N1(CC(CNC(=O)Nc2ccc(cc2)C)CC1)C(CO)CO
• Canonical SMILES: OCC(N1CCC(C1)CNC(=O)Nc1ccc(cc1)C)CO
• InChI: InChI=1S/C16H25N3O3/c1-12-2-4-14(5-3-12)18-16(22)17-8-13-6-7-19(9-13)15(10-20)11-21/h2-5,13,15,20-21H,6-11H2,1H3,(H2,17,18,22)
• InChIKey: RKGVEUNBIXINBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}-1-(4-methylphenyl)urea
• IUPAC Traditional name: 3-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}-1-(4-methylphenyl)urea
• Synonyms: N-({1-[2-hydroxy-1-(hydroxymethyl)ethyl]pyrrolidin-3-yl}methyl)-N'-(4-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904123
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.6450107
• LogD (pH = 7.4): -0.9388764
• Log P: 0.3784661
• Molar Refractivity: 87.3597 cm^3
• Polarizability: 33.045437 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.9
• LOG S: -3.06
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6