(1S,5R)-6-benzyl-3-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 484482
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: n12c(nc(cc1=O)CN1C[C@H]3C(=O)N([C@@H](C1)CC3)Cc1ccccc1)cccc2
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1cc(=O)n2c(n1)cccc2
• InChI: InChI=1S/C23H24N4O2/c28-22-12-19(24-21-8-4-5-11-26(21)22)15-25-14-18-9-10-20(16-25)27(23(18)29)13-17-6-2-1-3-7-17/h1-8,11-12,18,20H,9-10,13-16H2/t18-,20+/m0/s1
• InChIKey: FUUJLCDVVGYJQI-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-({4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: 2-{[(1S*,5R*)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.31851533
• LogD (pH = 7.4): 1.3929911
• Log P: 1.8841184
• Molar Refractivity: 114.176 cm^3
• Polarizability: 42.66399 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.36
• LOG S: -4.05
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 4