3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 581472
• Molecular Formular: C18H25N3O6
• Molecular Mass: 379.4076
• Monoisotopic Mass: 379.17433554
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCCOC)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCNCC2)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C18H25N3O6/c1-25-9-3-8-21-17(24)20(16(23)18(21)4-6-19-7-5-18)11-13-10-14(22)15(26-2)12-27-13/h10,12,19H,3-9,11H2,1-2H3
• InChIKey: AQZUTDDXQDVMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.2006807
• LogD (pH = 7.4): -3.4262233
• Log P: -0.9870564
• Molar Refractivity: 98.7002 cm^3
• Polarizability: 37.423798 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.59
• LOG S: -2.77
• Polar Surface Area: 101.32 Å^2
• Rotatable Bonds: 7