1-(3-acetylphenyl)-3-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)urea

• ChemBase ID: 422301
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(Cc2c(C)cccc2)CC(CNC(=O)Nc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C22H27N3O2/c1-16-6-3-4-7-20(16)15-25-11-10-18(14-25)13-23-22(27)24-21-9-5-8-19(12-21)17(2)26/h3-9,12,18H,10-11,13-15H2,1-2H3,(H2,23,24,27)
• InChIKey: KSAQHPZUZBINDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetylphenyl)-3-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)urea
• IUPAC Traditional name: 1-(3-acetylphenyl)-3-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)urea
• Synonyms: N-(3-acetylphenyl)-N'-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Polarizability: 41.4435 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.275028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34597623
• LogD (pH = 7.4): 1.0792688
• Log P: 2.9810238
• Molar Refractivity: 110.1203 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 3.23
• LOG S: -4.62