(1S,6R)-9-(8-chloroquinolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 738615
• Molecular Formular: C16H16ClN3O
• Molecular Mass: 301.77074
• Monoisotopic Mass: 301.09818983
• SMILES: c1(nc2c(Cl)cccc2cc1)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C16H16ClN3O/c17-13-3-1-2-10-4-7-14(19-16(10)13)20-11-5-6-12(20)9-18-15(21)8-11/h1-4,7,11-12H,5-6,8-9H2,(H,18,21)/t11-,12+/m1/s1
• InChIKey: BGOWQRQSALMFPL-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(8-chloroquinolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(8-chloroquinolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(8-chloroquinolin-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6742935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9067137
• LogD (pH = 7.4): 2.9227738
• Log P: 2.9229827
• Molar Refractivity: 81.9415 cm^3
• Polarizability: 32.60215 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -3.9
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1