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

• ChemBase ID: 845044
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H24N4O4/c1-3-6-21-13-5-4-12(16(21)24)8-19(9-13)14(22)10-20-7-11(2)15(23)18-17(20)25/h7,12-13H,3-6,8-10H2,1-2H3,(H,18,23,25)/t12-,13+/m0/s1
• InChIKey: PCAUHLZZGQPFLJ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48068535
• LogD (pH = 7.4): -0.48174515
• Log P: -0.48067153
• Molar Refractivity: 89.7406 cm^3
• Polarizability: 34.549824 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: -0.01
• LOG S: -3.04
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 4