3-{2-[2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 571025
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(COC)CCCC1)c1ccccc1)CCc1ncccc1
• Canonical SMILES: COCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C26H31N3O4/c1-33-19-22-12-6-8-15-28(22)23(30)17-26(20-9-3-2-4-10-20)18-24(31)29(25(26)32)16-13-21-11-5-7-14-27-21/h2-5,7,9-11,14,22H,6,8,12-13,15-19H2,1H3
• InChIKey: USDNIOXSVMPXSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-{2-[2-(methoxymethyl)-1-piperidinyl]-2-oxoethyl}-3-phenyl-1-[2-(2-pyridinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.604528
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8722565
• LogD (pH = 7.4): 1.9156046
• Log P: 1.9161885
• 摩尔折射率: 123.7192 cm^3
• 极化性: 48.37549 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -4.26
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7