8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 712134
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCC3(OCCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H20N4O2/c22-16(21-9-7-17(8-10-21)6-1-11-23-17)14-4-2-13(3-5-14)15-18-12-19-20-15/h2-5,12H,1,6-11H2,(H,18,19,20)
• InChIKey: YWJFUQLTURVVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 9.440687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3062613
• LogD (pH = 7.4): 1.302488
• Log P: 1.306352
• 摩尔折射率: 99.1085 cm^3
• 极化性: 33.332474 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.97
• LOG S: -2.31
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2