(2S)-3-(4-hydroxyphenyl)-2-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamido]propanamide

• ChemBase编号: 348540
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1C(CC(CC(=O)N[C@H](C(=O)N)Cc2ccc(cc2)O)CC1(C)C)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)N)Cc1ccc(cc1)O)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-19(2)11-14(12-20(3,4)23-19)10-17(25)22-16(18(21)26)9-13-5-7-15(24)8-6-13/h5-8,14,16,23-24H,9-12H2,1-4H3,(H2,21,26)(H,22,25)/t16-/m0/s1
• InChIKey: YHAAQMGCUIUPAZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(4-hydroxyphenyl)-2-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamido]propanamide
• IUPAC传统名: (2S)-3-(4-hydroxyphenyl)-2-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamido]propanamide
• 别名: N-[(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.452794
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.7555451
• LogD (pH = 7.4): -1.2148167
• Log P: 0.49439278
• 摩尔折射率: 101.4839 cm^3
• 极化性: 39.92875 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.15
• LOG S: -3.09
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6