ethyl 2-[1-(3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperidin-2-yl]acetate

• ChemBase编号: 372630
• 分子式: C23H31FN2O4
• 平均质量: 418.5016432
• 单一同位素质量: 418.2267857
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(F)cc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H31FN2O4/c1-2-30-22(29)15-19-5-3-4-14-26(19)21(28)11-13-23(12-10-20(27)25-23)16-17-6-8-18(24)9-7-17/h6-9,19H,2-5,10-16H2,1H3,(H,25,27)
• InChIKey: LSAWBHKEXZLKKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperidin-2-yl]acetate
• 别名: ethyl (1-{3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-2-piperidinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.568385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.33166
• LogD (pH = 7.4): 2.3316605
• Log P: 2.3316607
• 摩尔折射率: 110.6702 cm^3
• 极化性: 43.065136 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.07
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7