2-ethyl-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 405286
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H25N5O2/c1-3-20-11-16(10-15(20)23)6-8-21(9-7-16)14(22)5-4-13-17-12(2)18-19-13/h3-11H2,1-2H3,(H,17,18,19)
• InChIKey: CFAWFPHPRZOEQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27120855
• LogD (pH = 7.4): -0.27818298
• Log P: -0.27041122
• 摩尔折射率: 87.8032 cm^3
• 极化性: 32.962902 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -0.15
• LOG S: -2.71
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4