benzyl 3-(3-methoxy-5-methylthiophene-2-amido)pyrrolidine-1-carboxylate

• ChemBase编号: 690385
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: c1(C(=O)NC2CN(C(=O)OCc3ccccc3)CC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)NC1CCN(C1)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C19H22N2O4S/c1-13-10-16(24-2)17(26-13)18(22)20-15-8-9-21(11-15)19(23)25-12-14-6-4-3-5-7-14/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,20,22)
• InChIKey: NGCAWZBDFLFDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-(3-methoxy-5-methylthiophene-2-amido)pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 3-(3-methoxy-5-methylthiophene-2-amido)pyrrolidine-1-carboxylate
• 别名: benzyl 3-{[(3-methoxy-5-methyl-2-thienyl)carbonyl]amino}pyrrolidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.252118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.986138
• LogD (pH = 7.4): 2.986138
• Log P: 2.986138
• 摩尔折射率: 99.5356 cm^3
• 极化性: 37.96651 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.09
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6