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

• ChemBase编号: 333082
• 分子式: C26H33FN2O5
• 平均质量: 472.5490232
• 单一同位素质量: 472.23735039
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(CC(=O)OCC)CCCC1)c1cc(F)ccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F
• InChI: InChI=1S/C26H33FN2O5/c1-2-34-24(32)15-21-12-5-6-13-28(21)22(30)16-26(18-8-7-9-19(27)14-18)17-23(31)29(25(26)33)20-10-3-4-11-20/h7-9,14,20-21H,2-6,10-13,15-17H2,1H3
• InChIKey: SBGTXAHTXYYJGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.574827
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8529804
• LogD (pH = 7.4): 2.8529806
• Log P: 2.8529806
• 摩尔折射率: 122.9741 cm^3
• 极化性: 47.9589 Å^3
• 极化表面积: 83.99 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: 4.07
• LOG S: -6.45
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6