9-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 414304
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: CCc1nc([nH]n1)SCC(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C14H22N6O2S/c1-2-10-17-13(19-18-10)23-9-11(21)20-7-3-14(4-8-20)12(22)15-5-6-16-14/h16H,2-9H2,1H3,(H,15,22)(H,17,18,19)
• InChIKey: JTOCYFMEIMKAAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 8.283368
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.238277
• LogD (pH = 7.4): -0.8092758
• Log P: -0.79411745
• 摩尔折射率: 89.2815 cm^3
• 极化性: 33.905952 Å^3
• 极化表面积: 103.01 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: 3
• Log P: -0.57
• LOG S: -2.49
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4