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

• ChemBase编号: 411826
• 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)CCc1sccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CCc1cccs1
• InChI: InChI=1S/C21H26N2O3S/c1-26-21(25)17-6-4-16(5-7-17)15-22-12-10-18-8-9-20(24)23(18)13-11-19-3-2-14-27-19/h2-7,14,18,22H,8-13,15H2,1H3
• InChIKey: OEDJOYJTYPQWTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.104175
• LogD (pH = 7.4): 1.0640887
• Log P: 3.053356
• 摩尔折射率: 107.4204 cm^3
• 极化性: 41.57191 Å^3

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.71