2-cyclopropanecarbonyl-8-(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 750144
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1ncccn1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)c1ncccn1)C1CC1
• InChI: InChI=1S/C17H22N4O3/c22-14(12-2-3-12)21-11-17(10-13(21)15(23)24)4-8-20(9-5-17)16-18-6-1-7-19-16/h1,6-7,12-13H,2-5,8-11H2,(H,23,24)
• InChIKey: QDWMQIJOIDWVBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9086554
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1042587
• LogD (pH = 7.4): -2.460504
• Log P: 0.33996364
• 摩尔折射率: 87.5328 cm^3
• 极化性: 33.221684 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: 0.7
• LOG S: -2.21
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3