1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase ID: 342647
• Molecular Formular: C16H27N5O2S
• Molecular Mass: 353.48288
• Monoisotopic Mass: 353.18854613
• SMILES: o1c(nnc1CC)SCC(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C16H27N5O2S/c1-4-13-17-18-15(23-13)24-11-14(22)21-10-9-20(3)16(12-21)5-7-19(2)8-6-16/h4-12H2,1-3H3
• InChIKey: FTDNHHJBGWYTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• Synonyms: 4-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.681599
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.92413
• LogD (pH = 7.4): -1.8767012
• Log P: -0.3044934
• Molar Refractivity: 97.522 cm^3
• Polarizability: 37.06199 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.99
• LOG S: -2.62
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4