7-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 465256
• 分子式: C13H19N5O3S
• 平均质量: 325.38666
• 单一同位素质量: 325.12086049
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C13H19N5O3S/c1-3-9-14-11(16-15-9)22-6-10(19)18-5-4-13(8-18)7-17(2)12(20)21-13/h3-8H2,1-2H3,(H,14,15,16)
• InChIKey: RPRJSUZXYRTLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

Provided by Chembridge

• Log P: 0.25
• LOG S: -3.1
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 82.6519 cm^3
• 极化性: 31.289026 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.246329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5155488
• LogD (pH = 7.4): 0.46021354
• Log P: 0.51631564