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

• ChemBase ID: 387164
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N4O4/c1-21-8-9-22(11-18(21)5-4-16(23)19-7-6-18)17(24)20-13-2-3-14-15(10-13)26-12-25-14/h2-3,10H,4-9,11-12H2,1H3,(H,19,23)(H,20,24)
• InChIKey: OCKUUYYMXMSWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.403318
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.343729
• LogD (pH = 7.4): -0.5841212
• Log P: 0.08747711
• Molar Refractivity: 95.9222 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: 0.31
• LOG S: -3.4
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 1