8-(1-methyl-1H-pyrazole-4-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 561043
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)cn(nc1)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C17H26N4O3/c1-3-6-21-12-17(9-14(21)16(23)24)4-7-20(8-5-17)15(22)13-10-18-19(2)11-13/h10-11,14H,3-9,12H2,1-2H3,(H,23,24)
• InChIKey: ULMZOOZDAHSGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-1H-pyrazole-4-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(1-methylpyrazole-4-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.606063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0706172
• LogD (pH = 7.4): -2.070796
• Log P: -2.0705888
• 摩尔折射率: 101.8713 cm^3
• 极化性: 34.465157 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -4.79
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4