2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 412683
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1C[C@@H](O[C@@H](C1)C)C)N1CCOCC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H28N4O4/c1-12-10-22(11-13(2)26-12)17-19-9-14(18(3,4)16(23)24)15(20-17)21-5-7-25-8-6-21/h9,12-13H,5-8,10-11H2,1-4H3,(H,23,24)/t12-,13+
• InChIKey: YGUNEZCMPNDCPW-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• IUPAC传统名: 2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• 别名: 2-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.6390615
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.96897686
• LogD (pH = 7.4): 0.17781
• Log P: 0.9977134
• 摩尔折射率: 99.2087 cm^3
• 极化性: 37.10174 Å^3
• 极化表面积: 88.02 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: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.69
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 4