1-(2,6-dimethylphenyl)-3-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea

• ChemBase ID: 850761
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: c1(NC(=O)NCC[C@@H]2NCCC2)c(cccc1C)C
• Canonical SMILES: O=C(Nc1c(C)cccc1C)NCC[C@H]1CCCN1
• InChI: InChI=1S/C15H23N3O/c1-11-5-3-6-12(2)14(11)18-15(19)17-10-8-13-7-4-9-16-13/h3,5-6,13,16H,4,7-10H2,1-2H3,(H2,17,18,19)/t13-/m1/s1
• InChIKey: ANNAXOOWVDCNKX-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylphenyl)-3-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea
• IUPAC Traditional name: 1-(2,6-dimethylphenyl)-3-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea
• Synonyms: N-(2,6-dimethylphenyl)-N'-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982938
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.95163757
• LogD (pH = 7.4): -0.8580623
• Log P: 2.2890503
• Molar Refractivity: 79.3778 cm^3
• Polarizability: 29.87917 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: 2.43
• LOG S: -3.18
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 4