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

• ChemBase ID: 595616
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: N1(c2c3c(ncc2)cccc3)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1ccnc2c1cccc2
• InChI: InChI=1S/C16H17N3O/c20-16-9-11-5-6-12(10-18-16)19(11)15-7-8-17-14-4-2-1-3-13(14)15/h1-4,7-8,11-12H,5-6,9-10H2,(H,18,20)/t11-,12+/m1/s1
• InChIKey: CKBASRYVYYACLG-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41188115
• LogD (pH = 7.4): 1.1133605
• Log P: 1.7244805
• Molar Refractivity: 76.8232 cm^3
• Polarizability: 30.728342 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: 2.15
• LOG S: -2.98
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1