5-tert-butyl-4-({1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)furan-2-carboxamide

• ChemBase ID: 355628
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C20H32N4O3/c1-19(2,3)17-14(11-15(27-17)18(21)26)12-24-10-9-23(4)20(13-24)6-5-16(25)22-8-7-20/h11H,5-10,12-13H2,1-4H3,(H2,21,26)(H,22,25)
• InChIKey: MLNWKLFOUSVOOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4-({1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: 5-tert-butyl-4-({1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}methyl)furan-2-carboxamide
• Synonyms: 5-tert-butyl-4-[(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6690767
• LogD (pH = 7.4): -0.998851
• Log P: 0.43006778
• Molar Refractivity: 105.3776 cm^3
• Polarizability: 40.3959 Å^3
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.41
• LOG S: -2.9
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 4