tert-butyl 4-carbamothioyl-2-phenylpyrrolidine-1-carboxylate

• ChemBase编号: 811156
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: N1(C(CC(C1)C(=S)N)c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: NC(=S)C1CN(C(C1)c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O2S/c1-16(2,3)20-15(19)18-10-12(14(17)21)9-13(18)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H2,17,21)
• InChIKey: YPPICKOBKKEXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-carbamothioyl-2-phenylpyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-carbamothioyl-2-phenylpyrrolidine-1-carboxylate
• 别名: 2-PHENYL-4-THIOCARBAMOYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• Acid pKa: 12.447168
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.7419312
• LogD (pH = 7.4): 2.7419348
• Log P: 2.7419312
• 摩尔折射率: 87.4113 cm^3
• 极化性: 34.48188 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%