7-(2-methoxyethyl)-2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 704054
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)CCc2nc([nH]n2)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H27N5O3/c1-13-18-14(20-19-13)4-5-15(23)22-9-7-17(12-22)6-3-8-21(16(17)24)10-11-25-2/h3-12H2,1-2H3,(H,18,19,20)
• InChIKey: WXZDBDZDUFDVME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28259566
• LogD (pH = 7.4): -0.28957146
• Log P: -0.2817997
• 摩尔折射率: 94.1499 cm^3
• 极化性: 35.522877 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.56
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6