5-methyl-6-[(5s,7s)-5-ethyl-7-methyl-6-oxo-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 211489
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c1(c(c(=O)[nH]c(=O)[nH]1)C)C1N2C[C@]3(C(=O)[C@](CN1C3)(C2)CC)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1[nH]c(=O)[nH]c(=O)c1C)C
• InChI: InChI=1S/C16H22N4O3/c1-4-16-7-19-5-15(3,13(16)22)6-20(8-16)12(19)10-9(2)11(21)18-14(23)17-10/h12H,4-8H2,1-3H3,(H2,17,18,21,23)/t12?,15-,16+
• InChIKey: JQEUECYNZCNBLB-SFESLNEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-[(5s,7s)-5-ethyl-7-methyl-6-oxo-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[(1S,5S,7R)-5-ethyl-7-methyl-6-oxo-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]-5-methyl-1,3-dihydropyrimidine-2,4-dione

Database IDs

• PubChem SID: 164267399
• PubChem CID: 4838451

CALCULATED PROPERTIES

• Acid pKa: 9.769094
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.70235693
• LogD (pH = 7.4): 0.8457931
• Log P: 0.84983635
• Molar Refractivity: 84.4269 cm^3
• Polarizability: 32.631 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds