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

• ChemBase编号: 649914
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)CN(C(=O)[C@H](Cc2nc[nH]c2)N)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C18H23N5O2/c1-12-5-13(2)7-15(6-12)23-4-3-22(10-17(23)24)18(25)16(19)8-14-9-20-11-21-14/h5-7,9,11,16H,3-4,8,10,19H2,1-2H3,(H,20,21)/t16-/m0/s1
• InChIKey: RQMOVYFGTSVJTH-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.089429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.154755
• LogD (pH = 7.4): -0.12915266
• Log P: 0.26104707
• 摩尔折射率: 94.7001 cm^3
• 极化性: 36.367374 Å^3
• 极化表面积: 95.32 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: 0.66
• LOG S: -2.25
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 4