3-{[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 647669
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H27N3O3/c1-22-19-6-4-3-5-15(19)11-17(20(22)25)13-23-12-16-7-8-18(14-23)24(21(16)26)9-10-27-2/h3-6,11,16,18H,7-10,12-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: SVXFUNDTZGENMC-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1-methylquinolin-2-one
• Synonyms: 3-{[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-1-methyl-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.197947
• LogD (pH = 7.4): 0.5109109
• Log P: 0.9954285
• Molar Refractivity: 104.8419 cm^3
• Polarizability: 40.220863 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.82
• LOG S: -3.45
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 5