2-ethyl-8-[5-(ethylsulfanyl)thiophene-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 689858
• Molecular Formular: C18H26N2O2S2
• Molecular Mass: 366.54124
• Monoisotopic Mass: 366.14357008
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC)CCC2)sc(cc1)SCC
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC
• InChI: InChI=1S/C18H26N2O2S2/c1-3-19-12-18(10-8-15(19)21)9-5-11-20(13-18)17(22)14-6-7-16(24-14)23-4-2/h6-7H,3-5,8-13H2,1-2H3
• InChIKey: IHMHGXHIERIDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-[5-(ethylsulfanyl)thiophene-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-8-[5-(ethylsulfanyl)thiophene-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-8-{[5-(ethylthio)-2-thienyl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6286213
• LogD (pH = 7.4): 2.6286216
• Log P: 2.6286216
• Molar Refractivity: 100.293 cm^3
• Polarizability: 38.60248 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.01
• LOG S: -4.44
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4