3-{[2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 645810
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1C(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN1Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C18H24N2O2/c1-3-18(12-21)7-4-8-20(18)11-15-10-14-6-5-13(2)9-16(14)19-17(15)22/h5-6,9-10,21H,3-4,7-8,11-12H2,1-2H3,(H,19,22)
• InChIKey: JWKKINSZYDUECB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-7-methyl-1H-quinolin-2-one
• Synonyms: 3-{[2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-7-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8327298
• LogD (pH = 7.4): 0.5549526
• Log P: 2.5126512
• Molar Refractivity: 90.8447 cm^3
• Polarizability: 34.065384 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.42
• LOG S: -4.31
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4