2-{2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 581572
• 分子式: C17H26N4O5
• 平均质量: 366.41214
• 单一同位素质量: 366.19031995
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1C[C@@H]([C@H](CC1)O)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C17H26N4O5/c1-17(2,15(24)25)11-9-18-16(21-4-3-12(22)13(23)10-21)19-14(11)20-5-7-26-8-6-20/h9,12-13,22-23H,3-8,10H2,1-2H3,(H,24,25)/t12-,13-/m0/s1
• InChIKey: JBSOMAGRMRDMKJ-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7080355
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -1.0127634
• LogD (pH = 7.4): -1.7872996
• Log P: -0.9841776
• 摩尔折射率: 96.118 cm^3
• 极化性: 35.87303 Å^3
• 极化表面积: 119.25 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: 7
• 质子供体: 3
• Log P: -0.16
• LOG S: -1.34
• 极化表面积: 119.25 Å^2
• 可自由旋转的化学键: 4