2-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 417986
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CCc1nnc([nH]1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1nnc([nH]1)C)CCNCC2
• InChI: InChI=1S/C14H23N5O/c1-11-16-12(18-17-11)3-9-19-10-14(4-2-13(19)20)5-7-15-8-6-14/h15H,2-10H2,1H3,(H,16,17,18)
• InChIKey: TZEGTYKMCDLKPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.7473955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4505033
• LogD (pH = 7.4): -3.7623963
• Log P: -1.6184
• 摩尔折射率: 78.1062 cm^3
• 极化性: 29.576334 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.31
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3