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

• ChemBase ID: 762057
• Molecular Formular: C15H16N6O3
• Molecular Mass: 328.32594
• Monoisotopic Mass: 328.1283884
• SMILES: C(=O)(N1CC2(OC(=O)NC2)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C15H16N6O3/c22-13(11-5-2-1-4-10(11)12-17-19-20-18-12)21-7-3-6-15(9-21)8-16-14(23)24-15/h1-2,4-5H,3,6-9H2,(H,16,23)(H,17,18,19,20)
• InChIKey: PVZRTKDPHKXKKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1332374
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7786883
• LogD (pH = 7.4): -1.1917139
• Log P: 0.41076055
• Molar Refractivity: 96.441 cm^3
• Polarizability: 31.930862 Å^3
• Polar Surface Area: 113.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.55
• LOG S: -2.44
• Polar Surface Area: 113.1 Å^2
• Rotatable Bonds: 2