2-{4-[(tert-butoxy)carbonyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl}acetic acid

• ChemBase编号: 802611
• 分子式: C15H26N2O5
• 平均质量: 314.37734
• 单一同位素质量: 314.18417194
• SMILES: C1(C(=O)N(CCN1C(=O)OC(C)(C)C)CC(=O)O)CC(C)C
• Canonical SMILES: CC(CC1C(=O)N(CCN1C(=O)OC(C)(C)C)CC(=O)O)C
• InChI: InChI=1S/C15H26N2O5/c1-10(2)8-11-13(20)16(9-12(18)19)6-7-17(11)14(21)22-15(3,4)5/h10-11H,6-9H2,1-5H3,(H,18,19)
• InChIKey: CDNNBFMNMGDYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butoxy)carbonyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl}acetic acid
• IUPAC传统名: [4-(tert-butoxycarbonyl)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetic acid
• 别名: 4-CARBOXYMETHYL-2-ISOBUTYL-3-OXO-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• Acid pKa: 3.6176012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54033554
• LogD (pH = 7.4): -1.998776
• Log P: 1.3380402
• 摩尔折射率: 79.6718 cm^3
• 极化性: 31.35393 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%