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编号: 521163
• 分子式: C14H20N6O3S
• 平均质量: 352.412
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 1-ethyl-8-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.305599
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46169877
• LogD (pH = 7.4): -0.51043504
• Log P: -0.46102604
• 摩尔折射率: 89.8181 cm^3
• 极化性: 33.66974 Å^3
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.23
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 4