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

• ChemBase ID: 742255
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)CC(=O)Nc1nn(cc1)C
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)Nc1ccn(n1)C
• InChI: InChI=1S/C22H31N5O/c1-25-13-11-21(24-25)23-22(28)17-27-15-19-9-10-20(27)16-26(14-19)12-5-8-18-6-3-2-4-7-18/h2-4,6-7,11,13,19-20H,5,8-10,12,14-17H2,1H3,(H,23,24,28)/t19-,20+/m0/s1
• InChIKey: PSNFRTQGEQJMCE-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-pyrazol-3-yl)-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC Traditional name: N-(1-methylpyrazol-3-yl)-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• Synonyms: N-(1-methyl-1H-pyrazol-3-yl)-2-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40808505
• LogD (pH = 7.4): 0.8306935
• Log P: 2.8416734
• Molar Refractivity: 125.407 cm^3
• Polarizability: 43.311672 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -4.66
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7