8-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 731653
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(c2nc(C(=O)N3CCC4(OCCC4)CCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C17H21N5O2/c23-16(14-4-1-5-15(20-14)22-12-18-19-13-22)21-9-2-6-17(8-10-21)7-3-11-24-17/h1,4-5,12-13H,2-3,6-11H2
• InChIKey: IYZVNCJRMUPLEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6445997
• LogD (pH = 7.4): 0.64470017
• Log P: 0.6447014
• 摩尔折射率: 101.4297 cm^3
• 极化性: 33.651543 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.5
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 2