methyl 4-{[(2-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase编号: 347072
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O3/c1-28-22(27)18-6-2-16(3-7-18)14-24-13-12-20-10-11-21(26)25(20)15-17-4-8-19(23)9-5-17/h2-9,20,24H,10-15H2,1H3
• InChIKey: JLNKJPSJKQWXFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-[({2-[1-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]ethyl}amino)methyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16301401
• LogD (pH = 7.4): 1.0052565
• Log P: 2.9945152
• 摩尔折射率: 105.8815 cm^3
• 极化性: 40.733997 Å^3
• 极化表面积: 58.64 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: 3.19
• LOG S: -3.69
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8