2-methyl-7-(1-propyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 710491
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(C(=O)N2CC3(CN(CC3)C)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C16H26N4O/c1-3-9-20-14(5-8-17-20)15(21)19-10-4-6-16(13-19)7-11-18(2)12-16/h5,8H,3-4,6-7,9-13H2,1-2H3
• InChIKey: XIEAWZIPGPSIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(1-propyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-7-(2-propylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-methyl-7-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-2,7-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): -2.1568236
• LogD (pH = 7.4): -0.56536573
• Log P: 1.0462121
• 摩尔折射率: 95.7649 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: 0.17
• LOG S: -2.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3