8-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase ID: 485415
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCC3(OCCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H21N5O2/c23-16(21-9-7-17(8-10-21)6-1-11-24-17)15-4-2-14(3-5-15)12-22-13-18-19-20-22/h2-5,13H,1,6-12H2
• InChIKey: YJOUBDYNAKHAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 8-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1-oxa-8-azaspiro[4.5]decane
• Synonyms: 8-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-1-oxa-8-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.66592926
• LogD (pH = 7.4): 0.6659295
• Log P: 0.6659295
• Molar Refractivity: 102.9251 cm^3
• Polarizability: 33.582375 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.19
• LOG S: -3.06
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 3