6,7-dimethoxy-3-{[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 417472
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1CC(N(C[C@@H]1C)C)(C)C
• Canonical SMILES: COc1cc2cc(CN3CC(C)(C)N(C[C@@H]3C)C)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C20H29N3O3/c1-13-10-22(4)20(2,3)12-23(13)11-15-7-14-8-17(25-5)18(26-6)9-16(14)21-19(15)24/h7-9,13H,10-12H2,1-6H3,(H,21,24)/t13-/m0/s1
• InChIKey: SMXJWYSVPGPXNZ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-{[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6,7-dimethoxy-3-{[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 6,7-dimethoxy-3-{[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.651103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2069775
• LogD (pH = 7.4): 0.3122605
• Log P: 2.066172
• Molar Refractivity: 105.5901 cm^3
• Polarizability: 40.08386 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.61
• LOG S: -4.05
• Polar Surface Area: 57.8 Å^2
• Rotatable Bonds: 4