ethyl 5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 839816
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c1-4-26-20(25)17-12(2)18(22-13(17)3)19(24)23-10-9-15(11-23)14-5-7-16(21)8-6-14/h5-8,15,22H,4,9-11H2,1-3H3
• InChIKey: DPGAATGBALKGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• 别名: ethyl 5-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.093816
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3916662
• LogD (pH = 7.4): 3.39159
• Log P: 3.3916674
• 摩尔折射率: 98.8549 cm^3
• 极化性: 36.594616 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.21
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5