(1R,5R)-N,N-dimethyl-6-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 452403
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3cc(no3)c3ccc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C21H28N4O2/c1-15-4-7-17(8-5-15)20-10-19(27-22-20)14-24-11-16-6-9-18(24)13-25(12-16)21(26)23(2)3/h4-5,7-8,10,16,18H,6,9,11-14H2,1-3H3/t16-,18-/m1/s1
• InChIKey: DWRKEZYHPJEWQG-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28474632
• LogD (pH = 7.4): 2.000759
• Log P: 2.5035927
• Molar Refractivity: 106.3384 cm^3
• Polarizability: 41.69475 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.3
• LOG S: -3.85
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3