1-(2-benzylphenyl)-3-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-methylurea

• ChemBase ID: 489064
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: C(=O)(Nc1c(Cc2ccccc2)cccc1)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)Nc1ccccc1Cc1ccccc1)C
• InChI: InChI=1S/C22H29N3O/c1-22(13-14-24(2)16-22)17-25(3)21(26)23-20-12-8-7-11-19(20)15-18-9-5-4-6-10-18/h4-12H,13-17H2,1-3H3,(H,23,26)
• InChIKey: YTJBTANBGIMSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-benzylphenyl)-3-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-methylurea
• IUPAC Traditional name: 1-(2-benzylphenyl)-3-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-methylurea
• Synonyms: N'-(2-benzylphenyl)-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.370654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.87372494
• LogD (pH = 7.4): 2.5299063
• Log P: 3.9933033
• Molar Refractivity: 109.0405 cm^3
• Polarizability: 41.417046 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.94
• LOG S: -5.13
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5