2-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 505889
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N3O2/c1-20-9-12-6-7-13(11-20)21(10-12)18(23)16-8-17(22)14-4-2-3-5-15(14)19-16/h2-5,8,12-13H,6-7,9-11H2,1H3,(H,19,22)/t12-,13+/m0/s1
• InChIKey: JVTHXSZMSRIWHL-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-quinolin-4-one
• Synonyms: 2-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.38234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58145344
• LogD (pH = 7.4): 1.0845335
• Log P: 1.2753215
• Molar Refractivity: 91.8111 cm^3
• Polarizability: 33.92109 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.44
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1