2-ethyl-9-(1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 697494
• Molecular Formular: C13H20N4OS
• Molecular Mass: 280.3891
• Monoisotopic Mass: 280.13578228
• SMILES: c1(scnn1)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)c2nncs2)CCC1=O
• InChI: InChI=1S/C13H20N4OS/c1-2-16-9-13(4-3-11(16)18)5-7-17(8-6-13)12-15-14-10-19-12/h10H,2-9H2,1H3
• InChIKey: JTPYMUGTKIIKDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-(1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-(1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-9-(1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.78193134
• LogD (pH = 7.4): 0.781937
• Log P: 0.78193706
• Molar Refractivity: 77.2018 cm^3
• Polarizability: 28.433407 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.38
• LOG S: -1.57
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2