(1S,6R)-9-(9H-fluorene-9-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 385266
• Molecular Formular: C21H20N2O2
• Molecular Mass: 332.3957
• Monoisotopic Mass: 332.15247789
• SMILES: C(=O)(C1c2c(c3c1cccc3)cccc2)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)C1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H20N2O2/c24-19-11-13-9-10-14(12-22-19)23(13)21(25)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-8,13-14,20H,9-12H2,(H,22,24)/t13-,14+/m1/s1
• InChIKey: QXEOYPYNWKTMBK-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(9H-fluorene-9-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(9H-fluorene-9-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(9H-fluoren-9-ylcarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.359523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0877097
• LogD (pH = 7.4): 2.0877094
• Log P: 2.0877097
• Molar Refractivity: 95.1442 cm^3
• Polarizability: 38.08534 Å^3
• Polar Surface Area: 49.41 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: 3.35
• LOG S: -5.6
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1