1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase ID: 666529
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 309.18008962
• SMILES: n1nn(cn1)CCCC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCCn1cnnn1
• InChI: InChI=1S/C14H23N5O3/c20-12-3-2-10-22-14(12)5-8-18(9-6-14)13(21)4-1-7-19-11-15-16-17-19/h11-12,20H,1-10H2
• InChIKey: LZNLTVIJGXUKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• Synonyms: 9-[4-(1H-tetrazol-1-yl)butanoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986242
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3428044
• LogD (pH = 7.4): -1.3428043
• Log P: -1.3428042
• Molar Refractivity: 92.5578 cm^3
• Polarizability: 30.505253 Å^3
• Polar Surface Area: 93.37 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: -0.38
• LOG S: -2.44
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4