3-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}-3-[(2-oxo-2-phenylethyl)amino]propanoic acid

• ChemBase编号: 811765
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(CC(CC1)C(CC(=O)O)NCC(=O)c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CC(C1CCN(C1)C(=O)OC(C)(C)C)NCC(=O)c1ccccc1
• InChI: InChI=1S/C20H28N2O5/c1-20(2,3)27-19(26)22-10-9-15(13-22)16(11-18(24)25)21-12-17(23)14-7-5-4-6-8-14/h4-8,15-16,21H,9-13H2,1-3H3,(H,24,25)
• InChIKey: ZJEPKHPYWNILAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}-3-[(2-oxo-2-phenylethyl)amino]propanoic acid
• IUPAC传统名: 3-[1-(tert-butoxycarbonyl)pyrrolidin-3-yl]-3-[(2-oxo-2-phenylethyl)amino]propanoic acid
• 别名: 3-[2-CARBOXY-1-(2-OXO-2-PHENYL-ETHYLAMINO)-ETHYL]-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• Acid pKa: 3.0721903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6717769
• LogD (pH = 7.4): -0.7224244
• Log P: -0.672395
• 摩尔折射率: 100.319 cm^3
• 极化性: 39.403435 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%