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

• ChemBase编号: 395958
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC(=O)OC)C)c1ccccc1)CCc1ncccc1
• Canonical SMILES: COC(=O)CN(C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1)C
• InChI: InChI=1S/C23H25N3O5/c1-25(16-21(29)31-2)19(27)14-23(17-8-4-3-5-9-17)15-20(28)26(22(23)30)13-11-18-10-6-7-12-24-18/h3-10,12H,11,13-16H2,1-2H3
• InChIKey: XKZFKPYOQJSQOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.604534
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6329764
• LogD (pH = 7.4): 0.6763243
• Log P: 0.67690814
• 摩尔折射率: 111.7172 cm^3
• 极化性: 43.682236 Å^3
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -4.21
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 8