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

• ChemBase ID: 622176
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CC3(OC(=O)NC3)CCC2)ccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C16H18N6O3/c1-11-18-19-20-22(11)13-5-2-4-12(8-13)14(23)21-7-3-6-16(10-21)9-17-15(24)25-16/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,17,24)
• InChIKey: MPTYTVWFXJZXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.602074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29068908
• LogD (pH = 7.4): 0.2906871
• Log P: 0.29068956
• Molar Refractivity: 90.4544 cm^3
• Polarizability: 33.67322 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.24
• LOG S: -2.8
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 2