2-[(1S,5R)-6-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase ID: 661361
• Molecular Formular: C16H24ClN5O2
• Molecular Mass: 353.84706
• Monoisotopic Mass: 353.16185271
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)c(cn(n1)C)Cl
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C16H24ClN5O2/c1-19(2)14(23)10-21-6-11-4-5-12(8-21)22(7-11)16(24)15-13(17)9-20(3)18-15/h9,11-12H,4-8,10H2,1-3H3/t11-,12+/m0/s1
• InChIKey: SFHJLNHDOQHALT-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-{(1S*,5R*)-6-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3734876
• LogD (pH = 7.4): 0.050733328
• Log P: 0.22459185
• Molar Refractivity: 103.8377 cm^3
• Polarizability: 35.26878 Å^3
• Polar Surface Area: 61.68 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: -0.3
• LOG S: -2.83
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3