2-acetyl-8-(5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 582744
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1ncncc1CCC)CC2)C(=O)C
• Canonical SMILES: CCCc1cncnc1N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-3-4-14-10-19-12-20-16(14)21-7-5-18(6-8-21)9-15(17(24)25)22(11-18)13(2)23/h10,12,15H,3-9,11H2,1-2H3,(H,24,25)
• InChIKey: FOOOTTXGXPJOQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(5-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(5-propyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3948262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4759547
• LogD (pH = 7.4): -1.8448323
• Log P: 0.015626779
• 摩尔折射率: 94.7443 cm^3
• 极化性: 35.69033 Å^3
• 极化表面积: 86.63 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: 1
• Log P: 0.89
• LOG S: -2.49
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4