1-methyl-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 457680
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c(noc1c1ccccc1)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-23-11-12-24(14-19(23)8-7-17(25)20-10-9-19)13-16-21-18(26-22-16)15-5-3-2-4-6-15/h2-6H,7-14H2,1H3,(H,20,25)
• InChIKey: PXQFBFRDQZYBLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.34606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7438473
• LogD (pH = 7.4): 0.016024258
• Log P: 1.2730148
• Molar Refractivity: 110.5933 cm^3
• Polarizability: 38.776634 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.92
• LOG S: -2.58
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 3