4-[(1H-imidazol-4-ylmethyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 518407
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: N1(C(=O)CC(C1)NCc1nc[nH]c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NCc1c[nH]cn1
• InChI: InChI=1S/C19H20N4O/c24-19-8-16(21-10-17-9-20-13-22-17)12-23(19)11-15-6-3-5-14-4-1-2-7-18(14)15/h1-7,9,13,16,21H,8,10-12H2,(H,20,22)
• InChIKey: UDXTVQAQVVURGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1H-imidazol-4-ylmethyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[(1H-imidazol-4-ylmethyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-[(1H-imidazol-4-ylmethyl)amino]-1-(1-naphthylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3273049
• LogD (pH = 7.4): 1.1337235
• Log P: 1.4521941
• Molar Refractivity: 92.9022 cm^3
• Polarizability: 37.31813 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -2.1
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5