8-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 570798
• Molecular Formular: C14H16N6O3
• Molecular Mass: 316.31524
• Monoisotopic Mass: 316.1283884
• SMILES: c12n(nnn1)ccc(C(=O)N1CCC3(OC(=O)NC3)CCC1)c2
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C14H16N6O3/c21-12(10-2-6-20-11(8-10)16-17-18-20)19-5-1-3-14(4-7-19)9-15-13(22)23-14/h2,6,8H,1,3-5,7,9H2,(H,15,22)
• InChIKey: BABCIWKVXFDMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.603696
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.019846834
• LogD (pH = 7.4): 0.019844582
• Log P: 0.01984699
• Molar Refractivity: 92.037 cm^3
• Polarizability: 29.706848 Å^3
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.07
• LOG S: -1.9
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 1