2-{2-[3-(carboxymethyl)pyrrolidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 657867
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(CC(=O)O)CC1)N1CCOCC1
• Canonical SMILES: OC(=O)CC1CCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H26N4O5/c1-18(2,16(25)26)13-10-19-17(20-15(13)21-5-7-27-8-6-21)22-4-3-12(11-22)9-14(23)24/h10,12H,3-9,11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: MZSAXBHISPRTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(carboxymethyl)pyrrolidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• IUPAC传统名: 2-{2-[3-(carboxymethyl)pyrrolidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• 别名: 2-{2-[3-(carboxymethyl)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.3686545
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.2739111
• LogD (pH = 7.4): -3.6805694
• Log P: 0.052818116
• 摩尔折射率: 99.5756 cm^3
• 极化性: 36.989304 Å^3
• 极化表面积: 116.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.26
• 极化表面积: 116.09 Å^2
• 可自由旋转的化学键: 6