5-{2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 865102
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CCC1)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H26N4O4/c1-21-17(25)14(8-20-19(21)27)7-16(24)22-10-13-5-6-15(11-22)23(18(13)26)9-12-3-2-4-12/h8,12-13,15H,2-7,9-11H2,1H3,(H,20,27)/t13-,15+/m0/s1
• InChIKey: UGRFZLXZHJHLRQ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-{2-[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48851678
• LogD (pH = 7.4): -0.48881063
• Log P: -0.48851234
• Molar Refractivity: 97.1928 cm^3
• Polarizability: 37.494335 Å^3
• Polar Surface Area: 90.03 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: 1.0
• LOG S: -2.78
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 4