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

• ChemBase编号: 723501
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c1(nc([nH]n1)C)C(N1C(=O)CCC2(C1)CCNCC2)C
• Canonical SMILES: O=C1CCC2(CN1C(c1n[nH]c(n1)C)C)CCNCC2
• InChI: InChI=1S/C14H23N5O/c1-10(13-16-11(2)17-18-13)19-9-14(4-3-12(19)20)5-7-15-8-6-14/h10,15H,3-9H2,1-2H3,(H,16,17,18)
• InChIKey: WSNQFJKHOBRIRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.984536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0035436
• LogD (pH = 7.4): -2.1797843
• Log P: -0.8482437
• 摩尔折射率: 77.7749 cm^3
• 极化性: 29.564716 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.46
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2