methyl 2-(2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methylacetamido)acetate

• ChemBase编号: 331494
• 分子式: C24H27N3O6
• 平均质量: 453.48768
• 单一同位素质量: 453.1899856
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(CC(=O)OC)C)c1ccccc1
• Canonical SMILES: COC(=O)CN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)C
• InChI: InChI=1S/C24H27N3O6/c1-26(17-22(30)32-2)20(28)14-24(18-8-4-3-5-9-18)15-21(29)27(23(24)31)12-7-13-33-19-10-6-11-25-16-19/h3-6,8-11,16H,7,12-15,17H2,1-2H3
• InChIKey: FKTPFRNBGFOMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methylacetamido)acetate
• IUPAC传统名: methyl 2-(2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methylacetamido)acetate
• 别名: methyl N-({2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}acetyl)-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 18.607103
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.26810205
• LogD (pH = 7.4): 0.33698735
• Log P: 0.33795977
• 摩尔折射率: 118.345 cm^3
• 极化性: 46.224873 Å^3
• 极化表面积: 106.11 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.86
• 极化表面积: 106.11 Å^2
• 可自由旋转的化学键: 10