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

• ChemBase编号: 534974
• 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(c1c(C(C)C)cncn1)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)c1ncncc1C(C)C
• InChI: InChI=1S/C18H26N4O3/c1-12(2)14-9-19-11-20-16(14)21-6-4-18(5-7-21)8-15(17(24)25)22(10-18)13(3)23/h9,11-12,15H,4-8,10H2,1-3H3,(H,24,25)
• InChIKey: KXOLRVSGZAWBRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.389691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.64276147
• LogD (pH = 7.4): -2.0097952
• Log P: -0.13148424
• 摩尔折射率: 94.6919 cm^3
• 极化性: 35.6898 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.33
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3