2-cyclopropanecarbonyl-8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 839103
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1nc(ncc1CC)C)CC2
• Canonical SMILES: CCc1cnc(nc1N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)C
• InChI: InChI=1S/C20H28N4O3/c1-3-14-11-21-13(2)22-17(14)23-8-6-20(7-9-23)10-16(19(26)27)24(12-20)18(25)15-4-5-15/h11,15-16H,3-10,12H2,1-2H3,(H,26,27)
• InChIKey: WJFZVLGPSJUHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(5-ethyl-2-methyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4728189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2747023
• LogD (pH = 7.4): -0.7490254
• Log P: 0.34061652
• 摩尔折射率: 102.1669 cm^3
• 极化性: 38.56513 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: 1.01
• LOG S: -2.78
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4