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

• ChemBase ID: 615505
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C17H21N3O3/c1-12-17(22)20(15-8-4-3-7-14(15)18-12)10-16(21)19-9-5-6-13(19)11-23-2/h3-4,7-8,13H,5-6,9-11H2,1-2H3/t13-/m0/s1
• InChIKey: MZVHFBWHLIDJOW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.21122
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.62998724
• LogD (pH = 7.4): 0.630003
• Log P: 0.6300032
• Molar Refractivity: 88.0254 cm^3
• Polarizability: 32.952103 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.16
• LOG S: -2.95
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4