2-cyclopropanecarbonyl-8-(2,6-diaminopyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 581287
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1nc(nc(c1)N)N)CC2
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C17H24N6O3/c18-12-7-13(21-16(19)20-12)22-5-3-17(4-6-22)8-11(15(25)26)23(9-17)14(24)10-1-2-10/h7,10-11H,1-6,8-9H2,(H,25,26)(H4,18,19,20,21)
• InChIKey: VCAQCXRPSNDIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-(2,6-diaminopyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-(2,6-diaminopyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(2,6-diamino-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5315127
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.7401564
• LogD (pH = 7.4): -2.159218
• Log P: -1.7275122
• 摩尔折射率: 97.5606 cm^3
• 极化性: 35.536045 Å^3
• 极化表面积: 138.67 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: 3
• Log P: -0.57
• LOG S: -2.65
• 极化表面积: 138.67 Å^2
• 可自由旋转的化学键: 3