8-{2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 550242
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: n1c(n[nH]c1SCC(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1)N
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)CSc1[nH]nc(n1)N)C
• InChI: InChI=1S/C17H26N6O2S/c1-12(2)3-6-23-11-17(9-13(23)24)4-7-22(8-5-17)14(25)10-26-16-19-15(18)20-21-16/h3H,4-11H2,1-2H3,(H3,18,19,20,21)
• InChIKey: NEXIKIWICWLWFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[(3-amino-1H-1,2,4-triazol-5-yl)thio]acetyl}-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 11.448836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36148575
• LogD (pH = 7.4): 0.36147884
• Log P: 0.36151707
• 摩尔折射率: 105.3252 cm^3
• 极化性: 38.851295 Å^3
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.3
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 5