7-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 352008
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C17H20N4O2/c22-16(20-9-4-7-17(12-20)8-10-23-13-17)15-11-21(19-18-15)14-5-2-1-3-6-14/h1-3,5-6,11H,4,7-10,12-13H2
• InChIKey: KYBVPWOXPGDNHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-(1-phenyl-1,2,3-triazole-4-carbonyl)-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8441935
• LogD (pH = 7.4): 1.8441935
• Log P: 1.8441935
• 摩尔折射率: 87.0825 cm^3
• 极化性: 33.341827 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.51
• LOG S: -3.11
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2