7-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 853981
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: n12c(nc(cc1=O)CN1C[C@@H]3N(C[C@H](C1)CC3)CC1CCC1)sc(c2)C
• Canonical SMILES: Cc1sc2n(c1)c(=O)cc(n2)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H28N4OS/c1-14-8-24-19(25)7-17(21-20(24)26-14)12-22-9-16-5-6-18(13-22)23(11-16)10-15-3-2-4-15/h7-8,15-16,18H,2-6,9-13H2,1H3/t16-,18+/m0/s1
• InChIKey: YZRGOPHMHHYRDN-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 7-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6854025
• LogD (pH = 7.4): 1.2075205
• Log P: 2.6722524
• Molar Refractivity: 109.0451 cm^3
• Polarizability: 41.520073 Å^3
• Polar Surface Area: 39.15 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: 1.83
• LOG S: -3.48
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4