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

• ChemBase ID: 397543
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: N1(C(=O)Cn2c(=O)nccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C20H23FN4O2/c21-17-5-2-15(3-6-17)10-23-11-16-4-7-18(13-23)25(12-16)19(26)14-24-9-1-8-22-20(24)27/h1-3,5-6,8-9,16,18H,4,7,10-14H2/t16-,18+/m0/s1
• InChIKey: SXKCHYYOLPJIQO-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.188248
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4922218
• LogD (pH = 7.4): 0.27250975
• Log P: 0.98004323
• Molar Refractivity: 100.3762 cm^3
• Polarizability: 38.03801 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -2.88
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4