5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 325845
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3cnc(nc3)NCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-2-10-23-22-24-11-18(12-25-22)15-26-13-17-8-9-20(26)16-27(14-17)21(28)19-6-4-3-5-7-19/h3-7,11-12,17,20H,2,8-10,13-16H2,1H3,(H,23,24,25)/t17-,20-/m1/s1
• InChIKey: HCZZGSZUCYRXPK-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-N-propylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871948
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.74895316
• LogD (pH = 7.4): 2.278642
• Log P: 2.5203013
• Molar Refractivity: 113.4906 cm^3
• Polarizability: 42.427128 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.41
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6