3-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 859728
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1C[C@H](CC1)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CC[C@@H](C1)N(C)C)c(=O)[nH]2
• InChI: InChI=1S/C19H27N3O4/c1-21(2)13-6-7-22(11-13)10-12-8-14-15(20-19(12)23)9-16(24-3)18(26-5)17(14)25-4/h8-9,13H,6-7,10-11H2,1-5H3,(H,20,23)/t13-/m0/s1
• InChIKey: WDXRJCFGCCRNAN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-5,6,7-trimethoxy-1H-quinolin-2-one
• Synonyms: 3-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-5,6,7-trimethoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.366814
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5308053
• LogD (pH = 7.4): -1.1705999
• Log P: 0.9145008
• Molar Refractivity: 103.1131 cm^3
• Polarizability: 38.930614 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.76
• LOG S: -3.34
• Polar Surface Area: 67.03 Å^2
• Rotatable Bonds: 6