4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-9,10-dihydroacridin-9-one

• ChemBase ID: 515182
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12c(C(=O)N3C[C@H]4N[C@@H](CC3)CC4)cccc2c(=O)c2c([nH]1)cccc2
• Canonical SMILES: O=C(c1cccc2c1[nH]c1ccccc1c2=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C21H21N3O2/c25-20-15-4-1-2-7-18(15)23-19-16(20)5-3-6-17(19)21(26)24-11-10-13-8-9-14(12-24)22-13/h1-7,13-14,22H,8-12H2,(H,23,25)/t13-,14+/m1/s1
• InChIKey: ZNJKYVTYOMZDTP-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-9,10-dihydroacridin-9-one
• IUPAC Traditional name: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-10H-acridin-9-one
• Synonyms: 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylcarbonyl]acridin-9(10H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3117763
• LogD (pH = 7.4): 0.6701217
• Log P: 3.5466342
• Molar Refractivity: 100.4357 cm^3
• Polarizability: 38.17539 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.81
• LOG S: -3.54
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 1