1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 495818
• 分子式: C16H27N5OS
• 平均质量: 337.48348
• 单一同位素质量: 337.19363151
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C16H27N5OS/c1-2-13-18-15(20-19-13)23-12-14(22)21-10-3-4-16(7-11-21)5-8-17-9-6-16/h17H,2-12H2,1H3,(H,18,19,20)
• InChIKey: CBFHEMGKEWDHQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 9-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 8.242759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6107845
• LogD (pH = 7.4): -0.76426065
• Log P: 0.022153085
• 摩尔折射率: 95.2477 cm^3
• 极化性: 36.31533 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.31
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4