8-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 729318
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C20H24N4O4/c1-23-12-20(11-17(23)19(27)28)6-8-24(9-7-20)18(26)16-10-15(21-22-16)13-2-4-14(25)5-3-13/h2-5,10,17,25H,6-9,11-12H2,1H3,(H,21,22)(H,27,28)
• InChIKey: FBAKURBWZLJZLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[5-(4-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.828077
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4241174
• LogD (pH = 7.4): -1.432647
• Log P: -1.4241453
• 摩尔折射率: 104.0053 cm^3
• 极化性: 40.53537 Å^3
• 极化表面积: 109.76 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: 6
• 质子供体: 3
• Log P: -0.67
• LOG S: -4.23
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 3