7-[3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 708819
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: n1c(nnn1CCC(=O)N1CC2(OC(=O)NC2)CCC1)c1ccccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N6O3/c24-14(22-9-4-8-17(12-22)11-18-16(25)26-17)7-10-23-20-15(19-21-23)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H,18,25)
• InChIKey: WNXFIRSLZPDFGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[3-(5-phenyl-1,2,3,4-tetrazol-2-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[3-(5-phenyl-2H-tetrazol-2-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.745474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3355008
• LogD (pH = 7.4): 1.3354992
• Log P: 1.335501
• Molar Refractivity: 115.1848 cm^3
• Polarizability: 35.78834 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.36
• LOG S: -2.96
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 4