6,8-dimethyl-2-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 379668
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)([C@H]1N(Cc2nc3c(c(c2)O)cc(cc3C)C)CCC1)N1CCOCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-14-10-15(2)20-17(11-14)19(25)12-16(22-20)13-24-5-3-4-18(24)21(26)23-6-8-27-9-7-23/h10-12,18H,3-9,13H2,1-2H3,(H,22,25)/t18-/m0/s1
• InChIKey: BMOQGHPNXNFMSW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-2-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 6,8-dimethyl-2-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 6,8-dimethyl-2-{[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.536988
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4182413
• LogD (pH = 7.4): 2.3496048
• Log P: 2.3946927
• Molar Refractivity: 104.1241 cm^3
• Polarizability: 41.454952 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -4.0
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3