2-{[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol

• ChemBase ID: 333304
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c12c(c(cc(n1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1)O)c(ccc2C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C20H27N3O3/c1-13-3-4-14(2)20-19(13)17(24)9-15(21-20)10-22-11-16(18(25)12-22)23-5-7-26-8-6-23/h3-4,9,16,18,25H,5-8,10-12H2,1-2H3,(H,21,24)/t16-,18-/m0/s1
• InChIKey: KVWXKMKERWILDZ-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-{[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol
• Synonyms: 2-{[(3S*,4S*)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.363163
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.17311399
• LogD (pH = 7.4): 1.693752
• Log P: 1.9350978
• Molar Refractivity: 100.8204 cm^3
• Polarizability: 40.55427 Å^3
• Polar Surface Area: 69.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.0
• LOG S: -1.65
• Polar Surface Area: 69.06 Å^2
• Rotatable Bonds: 3