3-[4-(benzyloxy)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 521752
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCCCOCc1ccccc1
• Canonical SMILES: O=C1NC2(C(=O)N1CCCCOCc1ccccc1)CCNCC2
• InChI: InChI=1S/C18H25N3O3/c22-16-18(8-10-19-11-9-18)20-17(23)21(16)12-4-5-13-24-14-15-6-2-1-3-7-15/h1-3,6-7,19H,4-5,8-14H2,(H,20,23)
• InChIKey: BGAJVQBOHGCUOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[4-(benzyloxy)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[4-(benzyloxy)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.533689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3191524
• LogD (pH = 7.4): -1.6217821
• Log P: 0.7205776
• Molar Refractivity: 91.3051 cm^3
• Polarizability: 35.609493 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.27
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7