3-{2-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 757774
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N1CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC(C)(C)C)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H29N5O2/c1-16(2,3)10-21-7-4-5-17(11-21)6-8-22(12-17)14(23)9-13-18-15(24)20-19-13/h4-12H2,1-3H3,(H2,18,19,20,24)
• InChIKey: WDLDGFQWXPTWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.437796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2313251
• LogD (pH = 7.4): -0.9454181
• Log P: 0.00990793
• 摩尔折射率: 92.0492 cm^3
• 极化性: 35.68543 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -2.44
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 4