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

• ChemBase ID: 722538
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n12c(nc(cc1=O)CN1[C@H]3CN(c4ncccn4)C[C@@H](C1)CC3)cccc2
• Canonical SMILES: O=c1cc(CN2C[C@H]3CC[C@@H]2CN(C3)c2ncccn2)nc2n1cccc2
• InChI: InChI=1S/C20H22N6O/c27-19-10-16(23-18-4-1-2-9-26(18)19)13-24-11-15-5-6-17(24)14-25(12-15)20-21-7-3-8-22-20/h1-4,7-10,15,17H,5-6,11-14H2/t15-,17-/m1/s1
• InChIKey: MHTMPWIIEZAHBA-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.36
• LOG S: -3.86
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -0.5757177
• LogD (pH = 7.4): 1.0818379
• Log P: 1.4655771
• Molar Refractivity: 106.999 cm^3
• Polarizability: 38.96982 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0