ethyl 5-({2-oxo-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-1-yl}methyl)furan-2-carboxylate

• ChemBase编号: 361205
• 分子式: C22H25F3N2O4
• 平均质量: 438.4401096
• 单一同位素质量: 438.17664195
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)Cc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CN1C(CCNCc2cccc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C22H25F3N2O4/c1-2-30-21(29)19-8-7-18(31-19)14-27-17(6-9-20(27)28)10-11-26-13-15-4-3-5-16(12-15)22(23,24)25/h3-5,7-8,12,17,26H,2,6,9-11,13-14H2,1H3
• InChIKey: NGSWKHXPDDLAGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({2-oxo-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-1-yl}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({2-oxo-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-1-yl}methyl)furan-2-carboxylate
• 别名: ethyl 5-{[2-oxo-5-(2-{[3-(trifluoromethyl)benzyl]amino}ethyl)-1-pyrrolidinyl]methyl}-2-furoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.107892774
• LogD (pH = 7.4): 0.9781464
• Log P: 3.0667176
• 摩尔折射率: 108.6558 cm^3
• 极化性: 40.918213 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.74
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 8