5-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase ID: 793922
• Molecular Formular: C16H27N5O3
• Molecular Mass: 337.41728
• Monoisotopic Mass: 337.21138975
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C16H27N5O3/c1-19-8-4-16(5-9-19)11-21(7-3-6-20(16)2)13(22)10-12-14(23)18-15(24)17-12/h12H,3-11H2,1-2H3,(H2,17,18,23,24)
• InChIKey: WNNJIQRUUOZWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)imidazolidine-2,4-dione
• Synonyms: 5-[2-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-2-oxoethyl]imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.806311
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.6881065
• LogD (pH = 7.4): -4.04292
• Log P: -2.6083174
• Molar Refractivity: 89.4472 cm^3
• Polarizability: 34.74762 Å^3
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -2.48
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 2