(1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase ID: 649907
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C16H21N3O2/c1-11(20)12-2-4-13(5-3-12)18-16(21)19-14-6-7-15(19)10-17-9-8-14/h2-5,14-15,17H,6-10H2,1H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: IWOGDYQOZCXPJL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC Traditional name: (1S,6R)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• Synonyms: (1S*,6R*)-N-(4-acetylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.817914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9944801
• LogD (pH = 7.4): -0.39631325
• Log P: 0.9317733
• Molar Refractivity: 82.2961 cm^3
• Polarizability: 31.19707 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.97
• LOG S: -2.13
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2