4-(3-{2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}propoxy)benzamide

• ChemBase ID: 695880
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCCOc1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)OCCCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C17H22N4O4/c18-14(22)12-2-4-13(5-3-12)25-11-1-10-21-15(23)17(20-16(21)24)6-8-19-9-7-17/h2-5,19H,1,6-11H2,(H2,18,22)(H,20,24)
• InChIKey: QDLLPSXXNNYLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}propoxy)benzamide
• IUPAC Traditional name: 4-(3-{2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}propoxy)benzamide
• Synonyms: 4-[3-(2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl)propoxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.312002
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.019312
• LogD (pH = 7.4): -3.3218205
• Log P: -1.0588531
• Molar Refractivity: 90.635 cm^3
• Polarizability: 34.80749 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.29
• LOG S: -3.28
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 6