4-amino-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 829722
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: N1(C(=O)CC(C1)N)Cc1c2c(ccc1)cccc2
• Canonical SMILES: NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C15H16N2O/c16-13-8-15(18)17(10-13)9-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,13H,8-10,16H2
• InChIKey: AHZSYFBVHQBLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-amino-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-amino-1-(1-naphthylmethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6208123
• LogD (pH = 7.4): -0.4738899
• Log P: 1.3321387
• Molar Refractivity: 71.0824 cm^3
• Polarizability: 29.09938 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.49
• LOG S: -2.23
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2