1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one

• ChemBase编号: 655539
• 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(CC1)CCNCC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCNCC2)CSc1n[nH]cn1
• InChI: InChI=1S/C13H21N5OS/c19-11(9-20-12-15-10-16-17-12)18-7-3-13(4-8-18)1-5-14-6-2-13/h10,14H,1-9H2,(H,15,16,17)
• InChIKey: WCKHYXZYSYDDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
• 别名: 3-[(1H-1,2,4-triazol-3-ylthio)acetyl]-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 9.039023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2256484
• LogD (pH = 7.4): -2.6917193
• Log P: -1.318368
• 摩尔折射率: 81.8681 cm^3
• 极化性: 30.89275 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.58
• LOG S: -1.85
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3