N-(2H-1,3-benzodioxol-5-yl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

• ChemBase ID: 672120
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)Nc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N4O4/c1-21-8-2-7-19-16(23)18(21)5-9-22(10-6-18)17(24)20-13-3-4-14-15(11-13)26-12-25-14/h3-4,11H,2,5-10,12H2,1H3,(H,19,23)(H,20,24)
• InChIKey: QLQRZZNATGADKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.345148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2141464
• LogD (pH = 7.4): -0.50332177
• Log P: -0.013898919
• Molar Refractivity: 96.3488 cm^3
• Polarizability: 36.714222 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -2.33
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 1