2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 458640
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1nc(nc(c1)CCC)C)CC2)C(=O)C
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-4-5-15-10-17(21-13(2)20-15)22-8-6-19(7-9-22)11-16(18(25)26)23(12-19)14(3)24/h10,16H,4-9,11-12H2,1-3H3,(H,25,26)
• InChIKey: YVJDBUAVHCUGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(2-methyl-6-propyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• LogD (pH = 7.4): -1.1091145
• Log P: -0.59613097
• 摩尔折射率: 98.9449 cm^3
• 极化性: 37.44778 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
• Acid pKa: 3.5007095
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.61092865

Provided by Chembridge

• Log P: 1.18
• LOG S: -2.84
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1