5-methyl-6-[(5s,7s)-5-butyl-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: 212050
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(c(c(=O)[nH]c(=O)[nH]1)C)C1N2C[C@@]3(C(=O)[C@](C2)(CN1C3)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1[nH]c(=O)[nH]c(=O)c1C)C
• InChI: InChI=1S/C18H26N4O3/c1-4-5-6-18-9-21-7-17(3,15(18)24)8-22(10-18)14(21)12-11(2)13(23)20-16(25)19-12/h14H,4-10H2,1-3H3,(H2,19,20,23,25)/t14?,17-,18+
• InChIKey: ZJAKKUIXEULSOC-DODVFSASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-[(5s,7s)-5-butyl-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-butyl-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: 164267960
• PubChem CID: 4839697

CALCULATED PROPERTIES

• Acid pKa: 9.7690935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6008949
• LogD (pH = 7.4): 1.7350947
• Log P: 1.7389736
• Molar Refractivity: 93.6289 cm^3
• Polarizability: 36.298817 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds