N-[4-(ethylsulfanyl)phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 702291
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)Nc1ccc(SCC)cc1)CC2)C)C
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)N1CCC2(CC1)N(C)C(=O)N(C2=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-4-26-14-7-5-13(6-8-14)19-16(24)22-11-9-18(10-12-22)15(23)20(2)17(25)21(18)3/h5-8H,4,9-12H2,1-3H3,(H,19,24)
• InChIKey: KUFFVOXIKSLYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(ethylsulfanyl)phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: N-[4-(ethylsulfanyl)phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• Synonyms: N-[4-(ethylthio)phenyl]-1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.456649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2679254
• LogD (pH = 7.4): 1.267925
• Log P: 1.2679254
• Molar Refractivity: 103.2901 cm^3
• Polarizability: 38.799473 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.02
• LOG S: -2.82
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3