2-[(3S)-4-[(tert-butoxy)carbonyl]-2-oxo-3-phenylpiperazin-1-yl]acetic acid

• ChemBase编号: 802617
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: [C@@H]1(C(=O)N(CCN1C(=O)OC(C)(C)C)CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)[C@@H]1c1ccccc1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19-10-9-18(11-13(20)21)15(22)14(19)12-7-5-4-6-8-12/h4-8,14H,9-11H2,1-3H3,(H,20,21)/t14-/m0/s1
• InChIKey: SWWYVWDMCGBFHK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-4-[(tert-butoxy)carbonyl]-2-oxo-3-phenylpiperazin-1-yl]acetic acid
• IUPAC传统名: [(3S)-4-(tert-butoxycarbonyl)-2-oxo-3-phenylpiperazin-1-yl]acetic acid
• 别名: (S)-4-CARBOXYMETHYL-3-OXO-2-PHENYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• Acid pKa: 3.4988935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5411433
• LogD (pH = 7.4): -1.9241204
• Log P: 1.4515952
• 摩尔折射率: 85.8622 cm^3
• 极化性: 33.545216 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%