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

• ChemBase编号: 802627
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: C1(C(=O)N(CCN1C(=O)OC(C)(C)C)CC(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CN1CCN(C(C1=O)Cc1c[nH]c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25N3O5/c1-20(2,3)28-19(27)23-9-8-22(12-17(24)25)18(26)16(23)10-13-11-21-15-7-5-4-6-14(13)15/h4-7,11,16,21H,8-10,12H2,1-3H3,(H,24,25)
• InChIKey: QGMWHTLAQVQCKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.5865273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06933329
• LogD (pH = 7.4): -1.5086752
• Log P: 1.8390183
• 摩尔折射率: 101.7037 cm^3
• 极化性: 40.540184 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%