5-({2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}methyl)-N,N-dimethylfuran-2-carboxamide

• ChemBase ID: 679872
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)CN1C(=O)NC2(C1=O)CCNCC2)N(C)C
• InChI: InChI=1S/C15H20N4O4/c1-18(2)12(20)11-4-3-10(23-11)9-19-13(21)15(17-14(19)22)5-7-16-8-6-15/h3-4,16H,5-9H2,1-2H3,(H,17,22)
• InChIKey: UBCVASDKWJWGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}methyl)-N,N-dimethylfuran-2-carboxamide
• IUPAC Traditional name: 5-({2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}methyl)-N,N-dimethylfuran-2-carboxamide
• Synonyms: 5-[(2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl)methyl]-N,N-dimethyl-2-furamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: -0.62
• LOG S: -2.32
• Polar Surface Area: 94.89 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.022925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.5712185
• LogD (pH = 7.4): -3.8734455
• Log P: -1.7466487
• Molar Refractivity: 81.8918 cm^3
• Polarizability: 31.054544 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 3