1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-cyclopropyl-4-methylpyrrolidin-2-one

• ChemBase ID: 549310
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: N1(C(=O)CC(C2CC2)(C1)C)Cc1n(cnc1)Cc1ccccc1
• Canonical SMILES: O=C1CC(CN1Cc1cncn1Cc1ccccc1)(C)C1CC1
• InChI: InChI=1S/C19H23N3O/c1-19(16-7-8-16)9-18(23)21(13-19)12-17-10-20-14-22(17)11-15-5-3-2-4-6-15/h2-6,10,14,16H,7-9,11-13H2,1H3
• InChIKey: KBPHWKCXCAQWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-cyclopropyl-4-methylpyrrolidin-2-one
• IUPAC Traditional name: 1-[(3-benzylimidazol-4-yl)methyl]-4-cyclopropyl-4-methylpyrrolidin-2-one
• Synonyms: 1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-cyclopropyl-4-methylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.662165
• LogD (pH = 7.4): 2.0991764
• Log P: 2.1290557
• Molar Refractivity: 90.3259 cm^3
• Polarizability: 34.81968 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.95
• LOG S: -3.12
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5