1-methyl-3,8-bis(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 560673
• Molecular Formular: C16H29N3O2
• Molecular Mass: 295.42036
• Monoisotopic Mass: 295.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)C)CC(C)C
• Canonical SMILES: CC(CN1CCC2(CC1)C(=O)N(C(=O)N2C)CC(C)C)C
• InChI: InChI=1S/C16H29N3O2/c1-12(2)10-18-8-6-16(7-9-18)14(20)19(11-13(3)4)15(21)17(16)5/h12-13H,6-11H2,1-5H3
• InChIKey: GNQUWAROEQTBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3,8-bis(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-methyl-3,8-bis(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3,8-diisobutyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6608226
• LogD (pH = 7.4): -0.43010753
• Log P: 1.7406913
• Molar Refractivity: 83.8188 cm^3
• Polarizability: 32.688103 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.95
• LOG S: -2.12
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2