(1S,5R)-6-benzyl-3-(9H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 672923
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c([nH]cn4)ncn3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H20N6O/c26-19-14-6-7-15(25(19)8-13-4-2-1-3-5-13)10-24(9-14)18-16-17(21-11-20-16)22-12-23-18/h1-5,11-12,14-15H,6-10H2,(H,20,21,22,23)/t14-,15+/m0/s1
• InChIKey: YNWJKALDIUVEPR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-(9H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-(9H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-benzyl-3-(9H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7792386
• LogD (pH = 7.4): 1.8833692
• Log P: 1.8880999
• Molar Refractivity: 98.4848 cm^3
• Polarizability: 37.415863 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.56
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3