7-ethyl-2-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 500218
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CC)CC2)n[nH]nc1C
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)c1n[nH]nc1C
• InChI: InChI=1S/C14H21N5O2/c1-3-18-7-4-5-14(13(18)21)6-8-19(9-14)12(20)11-10(2)15-17-16-11/h3-9H2,1-2H3,(H,15,16,17)
• InChIKey: WEVCYQGNZVSMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-2-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-ethyl-2-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-ethyl-2-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.339807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3744027
• LogD (pH = 7.4): -0.3791786
• Log P: -0.3743404
• 摩尔折射率: 79.1268 cm^3
• 极化性: 29.098581 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.01
• LOG S: -1.77
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2