(1S,6R)-9-{[5-(2-chlorophenyl)furan-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 670547
• Molecular Formular: C18H19ClN2O2
• Molecular Mass: 330.80866
• Monoisotopic Mass: 330.11350554
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN2O2/c19-16-4-2-1-3-15(16)17-8-7-14(23-17)11-21-12-5-6-13(21)10-20-18(22)9-12/h1-4,7-8,12-13H,5-6,9-11H2,(H,20,22)/t12-,13+/m1/s1
• InChIKey: JCYANIZYEJOHGX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[5-(2-chlorophenyl)furan-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{[5-(2-chlorophenyl)furan-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-{[5-(2-chlorophenyl)-2-furyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.474124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.53813267
• LogD (pH = 7.4): 1.082064
• Log P: 2.6316965
• Molar Refractivity: 89.2254 cm^3
• Polarizability: 36.025993 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.37
• LOG S: -4.49
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3