2-ethyl-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 504952
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)CCc2n[nH]c(n2)C)CCC1=O
• InChI: InChI=1S/C17H27N5O2/c1-3-21-11-17(9-7-16(21)24)8-4-10-22(12-17)15(23)6-5-14-18-13(2)19-20-14/h3-12H2,1-2H3,(H,18,19,20)
• InChIKey: RSGWWYHREHDLCL-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[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-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): 0.29497048
• LogD (pH = 7.4): 0.28799585
• Log P: 0.2957676
• 摩尔折射率: 92.2502 cm^3
• 极化性: 34.795986 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: 0.2
• LOG S: -3.11
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4