2-[(1S,5R)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase ID: 820630
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1n[nH]c(c1)C(C)(C)C)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H31N5O2/c1-19(2,3)16-8-14(20-21-16)10-23-9-13-6-7-15(11-23)24(18(13)26)12-17(25)22(4)5/h8,13,15H,6-7,9-12H2,1-5H3,(H,20,21)/t13-,15+/m0/s1
• InChIKey: UMJPWVLFQNLVFF-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• Synonyms: 2-{(1S*,5R*)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24151129
• LogD (pH = 7.4): 0.6064975
• Log P: 0.64141846
• Molar Refractivity: 101.5542 cm^3
• Polarizability: 39.017735 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.44
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 5