2-[(2R)-4-[(tert-butoxy)carbonyl]-2-[(1H-indol-3-yl)methyl]piperazin-1-yl]acetic acid

• ChemBase编号: 815250
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C(C(=O)O)N1[C@@H](CN(CC1)C(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CN1CCN(C[C@H]1Cc1c[nH]c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H27N3O4/c1-20(2,3)27-19(26)23-9-8-22(13-18(24)25)15(12-23)10-14-11-21-17-7-5-4-6-16(14)17/h4-7,11,15,21H,8-10,12-13H2,1-3H3,(H,24,25)/t15-/m1/s1
• InChIKey: RGVDJVNHJCUXOK-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R)-4-[(tert-butoxy)carbonyl]-2-[(1H-indol-3-yl)methyl]piperazin-1-yl]acetic acid
• IUPAC传统名: [(2R)-4-(tert-butoxycarbonyl)-2-(1H-indol-3-ylmethyl)piperazin-1-yl]acetic acid
• 别名: (R)-2-(2-((1H-indol-3-yl)methyl)-4-(tert-butoxycarbonyl)piperazin-1-yl)acetic acid

登记号

• CAS号: 1060813-85-5

理论计算性质

• Acid pKa: 1.3921659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13479795
• LogD (pH = 7.4): -0.16876917
• Log P: -0.13454586
• 摩尔折射率: 101.9475 cm^3
• 极化性: 40.83493 Å^3
• 极化表面积: 85.87 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%