5-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 447064
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CC3(N(CCC1)C)CCN(CC3)C)cc2)[O-]
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C18H25N5O3/c1-20-10-6-18(7-11-20)13-22(9-3-8-21(18)2)17(24)14-4-5-16-15(12-14)19-26-23(16)25/h4-5,12H,3,6-11,13H2,1-2H3
• InChIKey: QMGXEXJFOQGONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 3,7-dimethyl-11-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -5.6685004
• LogD (pH = 7.4): -2.8650565
• Log P: -1.0409
• Molar Refractivity: 121.0653 cm^3
• Polarizability: 38.154068 Å^3
• Polar Surface Area: 79.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.89
• LOG S: -2.59
• Polar Surface Area: 79.76 Å^2
• Rotatable Bonds: 1