2-{4-[(tert-butoxy)carbonyl]-5-[(1H-indol-3-yl)methyl]-2-oxopiperazin-1-yl}acetic acid

• ChemBase编号: 802663
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: C1(CN(C(=O)CN1C(=O)OC(C)(C)C)CC(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CN1CC(Cc2c[nH]c3c2cccc3)N(CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25N3O5/c1-20(2,3)28-19(27)23-11-17(24)22(12-18(25)26)10-14(23)8-13-9-21-16-7-5-4-6-15(13)16/h4-7,9,14,21H,8,10-12H2,1-3H3,(H,25,26)
• InChIKey: UHHSZAYPFZUMGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butoxy)carbonyl]-5-[(1H-indol-3-yl)methyl]-2-oxopiperazin-1-yl}acetic acid
• IUPAC传统名: [4-(tert-butoxycarbonyl)-5-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid
• 别名: 4-CARBOXYMETHYL-2-(1H-INDOL-3-YLMETHYL)-5-OXO-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• Acid pKa: 3.586829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22123174
• LogD (pH = 7.4): -1.6607612
• Log P: 1.6868292
• 摩尔折射率: 101.6286 cm^3
• 极化性: 40.540226 Å^3
• 极化表面积: 102.94 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%