2-{2-[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 698602
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1C[C@@H]2[C@@H]([C@H](C1)CC2)O)N1CCOCC1
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C19H28N4O4/c1-19(2,17(25)26)14-9-20-18(21-16(14)22-5-7-27-8-6-22)23-10-12-3-4-13(11-23)15(12)24/h9,12-13,15,24H,3-8,10-11H2,1-2H3,(H,25,26)/t12-,13+,15+
• InChIKey: MGCIJGNUUUKSGX-NHAGDIPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• IUPAC传统名: 2-{2-[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• 别名: 2-{2-[(8-syn)-8-hydroxy-3-azabicyclo[3.2.1]oct-3-yl]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.684731
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.17077988
• LogD (pH = 7.4): -0.588659
• Log P: 0.19819818
• 摩尔折射率: 102.0515 cm^3
• 极化性: 38.148483 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.38
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 4