5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 431806
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)c(=O)[nH]c(nc1)C
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-13-21-9-17(18(25)22-13)20(27)24-11-14-7-8-16(24)12-23(10-14)19(26)15-5-3-2-4-6-15/h2-6,9,14,16H,7-8,10-12H2,1H3,(H,21,22,25)/t14-,16+/m0/s1
• InChIKey: QLCSQGUDAONAGR-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.01073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21672252
• LogD (pH = 7.4): 0.20754068
• Log P: 0.21684316
• Molar Refractivity: 99.8528 cm^3
• Polarizability: 37.848606 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.85
• LOG S: -2.46
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2