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

• ChemBase编号: 468407
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C16H26N4O2/c1-18-7-3-16(13-18)4-8-19(9-5-16)11-14-10-17-20(12-14)6-2-15(21)22/h10,12H,2-9,11,13H2,1H3,(H,21,22)
• InChIKey: RPKIPTXMJQJHFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6176202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.843135
• LogD (pH = 7.4): -3.0666258
• Log P: -2.3839786
• 摩尔折射率: 97.2237 cm^3
• 极化性: 33.186462 Å^3
• 极化表面积: 61.6 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: 0.3
• LOG S: -3.76
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5