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

• ChemBase编号: 780735
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: c1([nH]c(=O)[nH]n1)C(N1C(=O)CCC2(C1)CCNCC2)C
• Canonical SMILES: O=C1CCC2(CN1C(c1n[nH]c(=O)[nH]1)C)CCNCC2
• InChI: InChI=1S/C13H21N5O2/c1-9(11-15-12(20)17-16-11)18-8-13(3-2-10(18)19)4-6-14-7-5-13/h9,14H,2-8H2,1H3,(H2,15,16,17,20)
• InChIKey: PARUQGMDILRZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[1-(5-oxo-4,5-dihydro-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: 8.37
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.769967
• LogD (pH = 7.4): -2.7059104
• Log P: -1.8061047
• 摩尔折射率: 72.9559 cm^3
• 极化性: 28.352438 Å^3
• 极化表面积: 85.83 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: 3
• Log P: -1.14
• LOG S: -1.57
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 2