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

• ChemBase编号: 346977
• 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)cnc1N1CC(CC1)(O)CO)N1CCOCC1
• Canonical SMILES: OCC1(O)CCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C17H26N4O5/c1-16(2,14(23)24)12-9-18-15(21-4-3-17(25,10-21)11-22)19-13(12)20-5-7-26-8-6-20/h9,22,25H,3-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: DCKKGORZOSVHAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6631165
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -1.15206
• LogD (pH = 7.4): -1.9282081
• Log P: -1.1239494
• 摩尔折射率: 96.3374 cm^3
• 极化性: 35.873024 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: -0.78
• LOG S: -0.81
• 极化表面积: 119.25 Å^2
• 可自由旋转的化学键: 5