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

• ChemBase编号: 545342
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(N2CCC3(CC(NC3)C(=O)O)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C15H23N5O2/c1-2-16-12-3-6-17-14(19-12)20-7-4-15(5-8-20)9-11(13(21)22)18-10-15/h3,6,11,18H,2,4-5,7-10H2,1H3,(H,21,22)(H,16,17,19)
• InChIKey: HTCTVPKKQPFKGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2238113
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.7307634
• LogD (pH = 7.4): -1.664357
• Log P: -1.5183209
• 摩尔折射率: 85.8236 cm^3
• 极化性: 31.68607 Å^3
• 极化表面积: 90.38 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: 3
• Log P: 1.94
• LOG S: -5.15
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 4