1-ethyl-3-methyl-8-[(3-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 499307
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccs1)C)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1sccc1C)C
• InChI: InChI=1S/C16H23N3O2S/c1-4-19-15(21)17(3)14(20)16(19)6-8-18(9-7-16)11-13-12(2)5-10-22-13/h5,10H,4,6-9,11H2,1-3H3
• InChIKey: ZORBESNNERATHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-8-[(3-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-3-methyl-8-[(3-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-3-methyl-8-[(3-methyl-2-thienyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4890071
• LogD (pH = 7.4): 0.054202244
• Log P: 1.7596688
• Molar Refractivity: 87.6227 cm^3
• Polarizability: 33.506508 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.45
• LOG S: -2.31
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2