8-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 611944
• 分子式: C19H31N5O2S
• 平均质量: 393.54674
• 单一同位素质量: 393.21984626
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)CSc2[nH]nc(n2)C)CCC1=O)C
• InChI: InChI=1S/C19H31N5O2S/c1-14(2)6-10-24-13-19(8-5-16(24)25)7-4-9-23(12-19)17(26)11-27-18-20-15(3)21-22-18/h14H,4-13H2,1-3H3,(H,20,21,22)
• InChIKey: SHSAJKZKJDYURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methylbutyl)-8-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.038634
• LogD (pH = 7.4): 1.9902736
• Log P: 2.0393023
• 摩尔折射率: 109.0542 cm^3
• 极化性: 41.54138 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.18
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6