8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase ID: 407111
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: n1nn(c(n1)C)CCCN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CCN1CCCn1nnnc1C)CCCO2
• InChI: InChI=1S/C14H23N5O2/c1-12-15-16-17-19(12)9-3-8-18-10-7-14(5-2-11-21-14)6-4-13(18)20/h2-11H2,1H3
• InChIKey: ZPHUYCLXJWIUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC Traditional name: 8-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• Synonyms: 8-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.58940536
• LogD (pH = 7.4): -0.5894045
• Log P: -0.5894045
• Molar Refractivity: 91.036 cm^3
• Polarizability: 29.761099 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.21
• LOG S: -2.47
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4