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

• ChemBase编号: 615844
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1C[C@@H](CC1)O)N1CCOCC1
• Canonical SMILES: O[C@@H]1CCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C16H24N4O4/c1-16(2,14(22)23)12-9-17-15(20-4-3-11(21)10-20)18-13(12)19-5-7-24-8-6-19/h9,11,21H,3-8,10H2,1-2H3,(H,22,23)/t11-/m1/s1
• InChIKey: LJYRXTHHENCONA-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 90.1555 cm^3
• 极化性: 33.37472 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.7358232
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.38024604
• LogD (pH = 7.4): -1.1544027
• Log P: -0.35131744

Provided by Chembridge

• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: -0.13
• LOG S: -1.15