8-(1-ethyl-1H-pyrazole-5-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 861310
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)n(ncc1)CC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccnn1CC
• InChI: InChI=1S/C18H28N4O3/c1-3-9-21-13-18(12-15(21)17(24)25)6-10-20(11-7-18)16(23)14-5-8-19-22(14)4-2/h5,8,15H,3-4,6-7,9-13H2,1-2H3,(H,24,25)
• InChIKey: BUVKIOFHYQRRNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5574625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7937976
• LogD (pH = 7.4): -1.7939827
• Log P: -1.7937737
• 摩尔折射率: 106.4974 cm^3
• 极化性: 36.299496 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -4.81
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5