5-{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 322951
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-15-22-10-18(21(27)23-15)9-20(26)25-13-17-7-8-19(14-25)24(12-17)11-16-5-3-2-4-6-16/h2-6,10,17,19H,7-9,11-14H2,1H3,(H,22,23,27)/t17-,19-/m1/s1
• InChIKey: ATVMGVWCNHVODQ-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.328878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.171164
• LogD (pH = 7.4): -0.44831654
• Log P: 0.47563756
• Molar Refractivity: 104.0729 cm^3
• Polarizability: 40.1925 Å^3
• Polar Surface Area: 65.01 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: 1.49
• LOG S: -3.14
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4