methyl 4-[({2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]ethyl}amino)methyl]benzoate

• ChemBase编号: 745520
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)Cc1sccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1Cc1cccs1
• InChI: InChI=1S/C20H24N2O3S/c1-25-20(24)16-6-4-15(5-7-16)13-21-11-10-17-8-9-19(23)22(17)14-18-3-2-12-26-18/h2-7,12,17,21H,8-11,13-14H2,1H3
• InChIKey: VYUHBPFFSYUSNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• 别名: methyl 4-[({2-[5-oxo-1-(2-thienylmethyl)-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): -0.39283454
• LogD (pH = 7.4): 0.7754361
• Log P: 2.7646947
• 摩尔折射率: 102.555 cm^3
• 极化性: 39.732635 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: 2.69
• LOG S: -3.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8