2-methyl-8-(1-propyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane

• ChemBase编号: 706557
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(C(=O)N2CCC3(CN(CC3)C)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C16H26N4O/c1-3-9-20-14(4-8-17-20)15(21)19-11-6-16(7-12-19)5-10-18(2)13-16/h4,8H,3,5-7,9-13H2,1-2H3
• InChIKey: AWNCSWZKQZTARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(1-propyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-(2-propylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-8-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.483368
• LogD (pH = 7.4): -1.1649575
• Log P: 0.8903046
• 摩尔折射率: 95.9189 cm^3
• 极化性: 32.064644 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3