4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 698261
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CN(C(=O)[C@H](Cc2ccc(cc2)O)N)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)N
• InChI: InChI=1S/C21H25N3O3/c1-14-9-15(2)11-17(10-14)24-8-7-23(13-20(24)26)21(27)19(22)12-16-3-5-18(25)6-4-16/h3-6,9-11,19,25H,7-8,12-13,22H2,1-2H3/t19-/m0/s1
• InChIKey: BAHVSBOKZOHEBF-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-L-tyrosyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.511252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12019251
• LogD (pH = 7.4): 1.549396
• Log P: 1.9066957
• 摩尔折射率: 104.304 cm^3
• 极化性: 40.147224 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.26
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 4