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

• ChemBase ID: 355817
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: n12c(nc(cc1=O)CN1C[C@H]3C(=O)N([C@@H](C1)CC3)C)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2n(c1)c(=O)cc(n2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C17H19ClN4O2/c1-20-14-4-2-11(17(20)24)7-21(10-14)9-13-6-16(23)22-8-12(18)3-5-15(22)19-13/h3,5-6,8,11,14H,2,4,7,9-10H2,1H3/t11-,14+/m0/s1
• InChIKey: KEWMTSGNTXLBJA-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-({7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-({7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: 7-chloro-2-{[(1S*,5R*)-6-methyl-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): -1.7446303
• LogD (pH = 7.4): 0.01234251
• Log P: 0.66824174
• Molar Refractivity: 94.2796 cm^3
• Polarizability: 34.94894 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.85
• LOG S: -2.46
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 2