(1S,5R)-6-benzyl-3-(2-methyl-6-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 412202
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)CCC)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-3-7-19-12-21(24-16(2)23-19)25-14-18-10-11-20(15-25)26(22(18)27)13-17-8-5-4-6-9-17/h4-6,8-9,12,18,20H,3,7,10-11,13-15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: MXWNVXXCATTZHM-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-(2-methyl-6-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-(2-methyl-6-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-benzyl-3-(2-methyl-6-propyl-4-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8644042
• LogD (pH = 7.4): 4.0542655
• Log P: 4.149667
• Molar Refractivity: 108.0655 cm^3
• Polarizability: 40.960594 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.09
• LOG S: -4.5
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5