N,N-dimethyl-2-[(1S,5R)-6-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase ID: 364727
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: N1(Cc2c(Cn3nccc3)cccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H31N5O/c1-24(2)22(28)17-25-12-18-8-9-21(16-25)26(13-18)14-19-6-3-4-7-20(19)15-27-11-5-10-23-27/h3-7,10-11,18,21H,8-9,12-17H2,1-2H3/t18-,21+/m0/s1
• InChIKey: VWTMXTRJZVJMCW-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[(1S,5R)-6-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC Traditional name: N,N-dimethyl-2-[(1S,5R)-6-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• Synonyms: N,N-dimethyl-2-{(1S*,5R*)-6-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6304188
• LogD (pH = 7.4): 0.07122942
• Log P: 1.6025743
• Molar Refractivity: 123.6884 cm^3
• Polarizability: 43.39262 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.17
• LOG S: -2.98
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6