1-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 427215
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: N1(CC(=O)N2[C@H](COC)CCC2)C(=O)CCc2c1cccc2
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C17H22N2O3/c1-22-12-14-6-4-10-18(14)17(21)11-19-15-7-3-2-5-13(15)8-9-16(19)20/h2-3,5,7,14H,4,6,8-12H2,1H3/t14-/m0/s1
• InChIKey: KDVZALIDJQRYPF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 1-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2-one
• Synonyms: 1-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.228422
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9176668
• LogD (pH = 7.4): 0.9176668
• Log P: 0.9176668
• Molar Refractivity: 83.2567 cm^3
• Polarizability: 32.232 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.45
• LOG S: -2.64
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4