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

• ChemBase ID: 650108
• Molecular Formular: C18H29N3O
• Molecular Mass: 303.44236
• Monoisotopic Mass: 303.23106256
• SMILES: C(=O)(NC(C)C)NCC1CN(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C18H29N3O/c1-13(2)20-18(22)19-10-17-7-8-21(12-17)11-16-6-5-14(3)15(4)9-16/h5-6,9,13,17H,7-8,10-12H2,1-4H3,(H2,19,20,22)
• InChIKey: JZWNAGIBONRYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-isopropylurea
• Synonyms: N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}-N'-isopropylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.360354
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.55924654
• LogD (pH = 7.4): 0.98015
• Log P: 2.6926122
• Molar Refractivity: 92.3677 cm^3
• Polarizability: 35.418945 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.65
• LOG S: -3.68
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5