4-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 428181
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: CC(Cc1[nH]c(=O)nc(c1)C(=O)N1CCCC2(CC1)CCNCC2)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)12-15-13-16(22-18(25)21-15)17(24)23-10-3-4-19(7-11-23)5-8-20-9-6-19/h13-14,20H,3-12H2,1-2H3,(H,21,22,25)
• InChIKey: CRZDNFYWCQOPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-{3,9-diazaspiro[5.6]dodecane-9-carbonyl}-6-(2-methylpropyl)-1H-pyrimidin-2-one
• Synonyms: 4-(3,9-diazaspiro[5.6]dodec-9-ylcarbonyl)-6-isobutylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8185606
• LogD (pH = 7.4): -1.2456518
• Log P: 0.6119706
• Molar Refractivity: 99.4554 cm^3
• Polarizability: 37.971066 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -3.08
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3