N-(2H-1,3-benzodioxol-5-yl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase ID: 636322
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N4O4/c1-21-8-7-19(6-5-17(21)24)12-23(10-9-22(19)2)18(25)20-14-3-4-15-16(11-14)27-13-26-15/h3-4,11H,5-10,12-13H2,1-2H3,(H,20,25)
• InChIKey: MUPCHRYZGPIBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466626
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9535813
• LogD (pH = 7.4): -0.2257246
• Log P: 0.31115317
• Molar Refractivity: 100.8189 cm^3
• Polarizability: 38.54692 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -3.09
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 1