4-(2-methylpropyl)-1-[3-(pyridin-3-yl)propyl]pyrrolidin-2-one

• ChemBase ID: 615700
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: N1(C(=O)CC(C1)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CC1CC(=O)N(C1)CCCc1cccnc1)C
• InChI: InChI=1S/C16H24N2O/c1-13(2)9-15-10-16(19)18(12-15)8-4-6-14-5-3-7-17-11-14/h3,5,7,11,13,15H,4,6,8-10,12H2,1-2H3
• InChIKey: SRICHSDEXYNUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropyl)-1-[3-(pyridin-3-yl)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-(2-methylpropyl)-1-[3-(pyridin-3-yl)propyl]pyrrolidin-2-one
• Synonyms: 4-isobutyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3327708
• LogD (pH = 7.4): 2.4238954
• Log P: 2.4252267
• Molar Refractivity: 77.1885 cm^3
• Polarizability: 30.168314 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.64
• LOG S: -2.05
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6