N,N-dimethyl-2-[(1S,5R)-6-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase ID: 502437
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1[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)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H31N5O/c1-24(2)21(28)16-26-11-17-9-10-20(15-26)27(12-17)14-19-13-25(3)23-22(19)18-7-5-4-6-8-18/h4-8,13,17,20H,9-12,14-16H2,1-3H3/t17-,20+/m0/s1
• InChIKey: VSASNJIWPIWVGX-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3144407
• LogD (pH = 7.4): 0.3991132
• Log P: 1.9111769
• Molar Refractivity: 123.84 cm^3
• Polarizability: 44.769905 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.29
• LOG S: -3.08
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5