1-ethyl-8-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 521163
• Molecular Formular: C14H20N6O3S
• Molecular Mass: 352.412
• Monoisotopic Mass: 352.13175953
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)CSc1nc(n[nH]1)C)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H20N6O3S/c1-3-20-13(23)16-11(22)14(20)4-6-19(7-5-14)10(21)8-24-12-15-9(2)17-18-12/h3-8H2,1-2H3,(H,15,17,18)(H,16,22,23)
• InChIKey: CCUQVXCFYYVALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.305599
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46169877
• LogD (pH = 7.4): -0.51043504
• Log P: -0.46102604
• Molar Refractivity: 89.8181 cm^3
• Polarizability: 33.66974 Å^3
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.17
• LOG S: -3.23
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 4