4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 531382
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(=O)c2ccc(c3ncn[nH]3)cc2)CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(c1ccc(cc1)c1ncn[nH]1)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C17H21N5O3/c23-16(14-3-1-13(2-4-14)15-19-12-20-21-15)22-6-8-25-17(10-22)9-18-5-7-24-11-17/h1-4,12,18H,5-11H2,(H,19,20,21)
• InChIKey: JHNKSNFCTMBRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[4-(2H-1,2,4-triazol-3-yl)benzoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 8.165637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9156237
• LogD (pH = 7.4): -1.4595103
• Log P: -0.90676624
• 摩尔折射率: 103.3261 cm^3
• 极化性: 35.56676 Å^3
• 极化表面积: 92.37 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: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.42
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 2