1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 445818
• 分子式: C17H30N6OS
• 平均质量: 366.5247
• 单一同位素质量: 366.22018061
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C17H30N6OS/c1-4-14-18-16(20-19-14)25-12-15(24)23-9-5-8-22(3)17(13-23)6-10-21(2)11-7-17/h4-13H2,1-3H3,(H,18,19,20)
• InChIKey: RHONGWBZBCJFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 11-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 8.192299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.698525
• LogD (pH = 7.4): -1.0496368
• Log P: -0.34964508
• 摩尔折射率: 104.507 cm^3
• 极化性: 39.68221 Å^3
• 极化表面积: 68.36 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: 1
• Log P: 1.97
• LOG S: -3.56
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 4