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

• ChemBase编号: 831742
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2C(C(=O)O)CC3(C2)CCNCC3)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC2(CC1C(=O)O)CCNCC2)C(C)C
• InChI: InChI=1S/C18H28N4O3/c1-4-22-14(9-13(20-22)12(2)3)16(23)21-11-18(5-7-19-8-6-18)10-15(21)17(24)25/h9,12,15,19H,4-8,10-11H2,1-3H3,(H,24,25)
• InChIKey: IQDXJSKEBWGMQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.565563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.426076
• LogD (pH = 7.4): -1.4228694
• Log P: -1.4223858
• 摩尔折射率: 105.723 cm^3
• 极化性: 36.221207 Å^3
• 极化表面积: 87.46 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: 2
• Log P: -0.48
• LOG S: -2.64
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4