8-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 530742
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: n1c([nH]nc1C)SCC(=O)N1CCC2(OC(=O)N(C2)CCC(C)C)CC1
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)CSc1[nH]nc(n1)C)C
• InChI: InChI=1S/C17H27N5O3S/c1-12(2)4-7-22-11-17(25-16(22)24)5-8-21(9-6-17)14(23)10-26-15-18-13(3)19-20-15/h12H,4-11H2,1-3H3,(H,18,19,20)
• InChIKey: PZLYHYHMSYAZKG-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}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-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): 1.5108963
• LogD (pH = 7.4): 1.4625355
• Log P: 1.5115643
• 摩尔折射率: 101.3126 cm^3
• 极化性: 38.598774 Å^3
• 极化表面积: 91.42 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.02
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6