1-benzyl-3-(2-methoxyethyl)-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 353635
• Molecular Formular: C21H31N3O3S
• Molecular Mass: 405.55414
• Monoisotopic Mass: 405.20861287
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O3S/c1-17(16-28-3)22-11-9-21(10-12-22)19(25)23(13-14-27-2)20(26)24(21)15-18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3
• InChIKey: CFBJAHHPBSEGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-methoxyethyl)-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-3-(2-methoxyethyl)-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-3-(2-methoxyethyl)-8-[1-methyl-2-(methylthio)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1347433
• LogD (pH = 7.4): 0.37717855
• Log P: 2.1385267
• Molar Refractivity: 113.5312 cm^3
• Polarizability: 44.191875 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -2.55
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6