N,N-dimethyl-2-[(1S,5R)-7-oxo-3-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase ID: 463623
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(nn1)c1cnccc1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nnc(o1)c1cccnc1)C
• InChI: InChI=1S/C19H24N6O3/c1-23(2)17(26)12-25-15-6-5-14(19(25)27)9-24(10-15)11-16-21-22-18(28-16)13-4-3-7-20-8-13/h3-4,7-8,14-15H,5-6,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: XHZPDSQSXACVIR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC Traditional name: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• Synonyms: N,N-dimethyl-2-{(1S*,5R*)-7-oxo-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.53282
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.3427145
• LogD (pH = 7.4): -1.3934752
• Log P: -1.3475908
• Molar Refractivity: 113.0429 cm^3
• Polarizability: 39.451427 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.86
• LOG S: -2.58
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 5