4-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 584358
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(C(=O)N2CC3(OCC2)CNCCOC3)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCOC2(C1)CNCCOC2)C
• InChI: InChI=1S/C16H26N4O3/c1-4-20-13(3)14(12(2)18-20)15(21)19-6-8-23-16(10-19)9-17-5-7-22-11-16/h17H,4-11H2,1-3H3
• InChIKey: OVDJUUWYSSHOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4562857
• LogD (pH = 7.4): -1.9647142
• Log P: -0.43103078
• 摩尔折射率: 98.7562 cm^3
• 极化性: 33.336243 Å^3
• 极化表面积: 68.62 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: 1
• Log P: -0.55
• LOG S: -2.39
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 2