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

• ChemBase ID: 348833
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)OC)N)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: COc1nc(N)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-26-17-9-16(21-19(20)22-17)23-11-14-7-8-15(12-23)24(18(14)25)10-13-5-3-2-4-6-13/h2-6,9,14-15H,7-8,10-12H2,1H3,(H2,20,21,22)/t14-,15+/m0/s1
• InChIKey: HWFHDIWIUYUUKN-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.352465
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2125964
• LogD (pH = 7.4): 2.4051967
• Log P: 2.5210261
• Molar Refractivity: 101.0448 cm^3
• Polarizability: 37.42192 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.66
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4