1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one

• ChemBase编号: 591219
• 分子式: C13H21N5OS
• 平均质量: 295.40374
• 单一同位素质量: 295.14668132
• SMILES: n1c(n[nH]c1)SCC(=O)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)CSc1n[nH]cn1
• InChI: InChI=1S/C13H21N5OS/c1-17-5-2-13(9-17)3-6-18(7-4-13)11(19)8-20-12-14-10-15-16-12/h10H,2-9H2,1H3,(H,14,15,16)
• InChIKey: HIUXYOSUDKWVSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
• 别名: 2-methyl-8-[(1H-1,2,4-triazol-3-ylthio)acetyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 8.917849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.274672
• LogD (pH = 7.4): -1.9590843
• Log P: -0.752392
• 摩尔折射率: 82.4078 cm^3
• 极化性: 30.89275 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.87
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3