5-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 783826
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O3/c24-17-16(8-20-19(26)21-17)18(25)23-11-14-6-7-15(23)12-22(10-14)9-13-4-2-1-3-5-13/h1-5,8,14-15H,6-7,9-12H2,(H2,20,21,24,26)/t14-,15+/m0/s1
• InChIKey: ZAOASGPUQAJQCO-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.193282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.568655
• LogD (pH = 7.4): -0.90182644
• Log P: -0.003130312
• Molar Refractivity: 96.1433 cm^3
• Polarizability: 37.01237 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -2.28
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 3