7-methyl-3-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-2-(morpholin-4-yl)quinoline

• ChemBase ID: 375428
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N1CCOCC1)CN1[C@@H]2CN(CC[C@H]1CC2)C
• Canonical SMILES: CN1CC[C@@H]2N([C@H](C1)CC2)Cc1cc2ccc(cc2nc1N1CCOCC1)C
• InChI: InChI=1S/C23H32N4O/c1-17-3-4-18-14-19(15-27-20-5-6-21(27)16-25(2)8-7-20)23(24-22(18)13-17)26-9-11-28-12-10-26/h3-4,13-14,20-21H,5-12,15-16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: CQXAHKAXHNTLOU-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-2-(morpholin-4-yl)quinoline
• IUPAC Traditional name: 7-methyl-3-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-2-(morpholin-4-yl)quinoline
• Synonyms: 7-methyl-3-{[(1S*,6R*)-3-methyl-3,9-diazabicyclo[4.2.1]non-9-yl]methyl}-2-morpholin-4-ylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2623787
• LogD (pH = 7.4): 1.08039
• Log P: 3.5021305
• Molar Refractivity: 115.1767 cm^3
• Polarizability: 45.376408 Å^3
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.98
• LOG S: -1.8
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 3