2-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 475585
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C20H26N4O3/c1-27-16-4-2-14(3-5-16)18-15(11-22-23-18)12-24-13-20(6-8-21-9-7-20)10-17(24)19(25)26/h2-5,11,17,21H,6-10,12-13H2,1H3,(H,22,23)(H,25,26)
• InChIKey: ZKHVBXXRWKRCHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1411748
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.136809
• LogD (pH = 7.4): -3.2145905
• Log P: -1.0679357
• 摩尔折射率: 102.9863 cm^3
• 极化性: 41.115246 Å^3
• 极化表面积: 90.48 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: 6
• 质子供体: 3
• Log P: 1.14
• LOG S: -4.94
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 5