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

• ChemBase编号: 636967
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(CC1)COC)N1CCOCC1
• Canonical SMILES: COCC1CCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H28N4O4/c1-18(2,16(23)24)14-10-19-17(22-5-4-13(11-22)12-25-3)20-15(14)21-6-8-26-9-7-21/h10,13H,4-9,11-12H2,1-3H3,(H,23,24)
• InChIKey: IBGRWNLWWBCWRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7853231
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.38437018
• LogD (pH = 7.4): -0.37361813
• Log P: 0.4130786
• 摩尔折射率: 99.8903 cm^3
• 极化性: 37.101845 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.2
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6