(2S)-2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase编号: 842431
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H26N2O5/c23-16-6-4-13(5-7-16)12-17(20(26)27)21-18(24)14-8-10-22(11-9-14)19(25)15-2-1-3-15/h4-7,14-15,17,23H,1-3,8-12H2,(H,21,24)(H,26,27)/t17-/m0/s1
• InChIKey: HJAXYKUTHSYIBB-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: (2S)-2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanoic acid
• 别名: N-{[1-(cyclobutylcarbonyl)-4-piperidinyl]carbonyl}-L-tyrosine

理论计算性质

JChem

• Acid pKa: 3.638233
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.32775742
• LogD (pH = 7.4): -1.8019238
• Log P: 1.5307814
• 摩尔折射率: 98.5387 cm^3
• 极化性: 38.24177 Å^3
• 极化表面积: 106.94 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: 5
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.18
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 6