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

• ChemBase编号: 693308
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)C(c1sccc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1C(c1cccs1)C
• InChI: InChI=1S/C21H26N2O3S/c1-15(19-4-3-13-27-19)23-18(9-10-20(23)24)11-12-22-14-16-5-7-17(8-6-16)21(25)26-2/h3-8,13,15,18,22H,9-12,14H2,1-2H3
• InChIKey: KQPULVAAYILWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{5-oxo-1-[1-(thiophen-2-yl)ethyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{5-oxo-1-[1-(thiophen-2-yl)ethyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-{[(2-{5-oxo-1-[1-(2-thienyl)ethyl]-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): 0.023741929
• LogD (pH = 7.4): 1.192019
• Log P: 3.1812696
• 摩尔折射率: 106.9738 cm^3
• 极化性: 41.571457 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: 3.0
• LOG S: -4.11
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8