ethyl 2-(1-{2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl}piperidin-2-yl)acetate

• ChemBase编号: 673092
• 分子式: C22H27FN2O5
• 平均质量: 418.4585832
• 单一同位素质量: 418.19040019
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(CC(=O)OCC)CCCC1)c1cc(F)ccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)F
• InChI: InChI=1S/C22H27FN2O5/c1-3-30-20(28)12-17-9-4-5-10-25(17)19(27)14-22(13-18(26)24(2)21(22)29)15-7-6-8-16(23)11-15/h6-8,11,17H,3-5,9-10,12-14H2,1-2H3
• InChIKey: BGPWLEYHULYOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{[3-(3-fluorophenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]acetyl}-2-piperidinyl)acetate

理论计算性质

JChem

• Acid pKa: 18.634188
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4982784
• LogD (pH = 7.4): 1.4982786
• Log P: 1.4982786
• 摩尔折射率: 106.5609 cm^3
• 极化性: 41.353428 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.98
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5