2-{2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 344765
• 分子式: C18H28N4O5
• 平均质量: 380.43872
• 单一同位素质量: 380.20597002
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1C[C@@H]([C@H](CC1)CO)O)N1CCOCC1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H28N4O5/c1-18(2,16(25)26)13-9-19-17(20-15(13)21-5-7-27-8-6-21)22-4-3-12(11-23)14(24)10-22/h9,12,14,23-24H,3-8,10-11H2,1-2H3,(H,25,26)/t12-,14+/m1/s1
• InChIKey: QEGRWFOBTVQCFK-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7080595
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.8952128
• LogD (pH = 7.4): -1.668516
• Log P: -0.86669844
• 摩尔折射率: 101.1016 cm^3
• 极化性: 37.698742 Å^3
• 极化表面积: 119.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.39
• LOG S: -1.25
• 极化表面积: 119.25 Å^2
• 可自由旋转的化学键: 5