5-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 492670
• Molecular Formular: C16H19N5O4
• Molecular Mass: 345.35316
• Monoisotopic Mass: 345.14370411
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CCC3(C(=O)NCCN3C)CC1)cc2)[O-]
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C16H19N5O4/c1-19-9-6-17-15(23)16(19)4-7-20(8-5-16)14(22)11-2-3-13-12(10-11)18-25-21(13)24/h2-3,10H,4-9H2,1H3,(H,17,23)
• InChIKey: INHCYZFYKFCZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 1-methyl-9-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.792479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1271265
• LogD (pH = 7.4): -1.9791421
• Log P: -1.8998
• Molar Refractivity: 111.1345 cm^3
• Polarizability: 34.217995 Å^3
• Polar Surface Area: 105.62 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: -1.26
• LOG S: -1.96
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 1