N-[(1S)-1-(dimethylcarbamoyl)-2-phenylethyl]-2-oxo-N'-[2-(pyridin-2-yl)ethyl]butanediamide

• ChemBase编号: 1900
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: O=C(NCCc1ncccc1)CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)C
• Canonical SMILES: O=C(CC(=O)C(=O)N[C@H](C(=O)N(C)C)Cc1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1
• InChIKey: ZPFPZRVOBBMZMP-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(dimethylcarbamoyl)-2-phenylethyl]-2-oxo-N'-[2-(pyridin-2-yl)ethyl]butanediamide
• IUPAC传统名: N-[(1S)-1-(dimethylcarbamoyl)-2-phenylethyl]-2-oxo-N'-[2-(pyridin-2-yl)ethyl]butanediamide
• 别名: N1-(1-Dimethylcarbamoyl-2-Phenyl-Ethyl)-2-Oxo-N4-(2-Pyridin-2-Yl-Ethyl)-Succinamide

登记号

• PubChem SID: 160965355; 46507687
• PubChem CID: 5287869

理论计算性质

JChem

• Acid pKa: 11.602007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9163405
• LogD (pH = 7.4): 0.9597291
• Log P: 0.96033806
• 摩尔折射率: 111.2176 cm^3
• 极化性: 43.001 Å^3
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.91
• LOG S: -3.94
• 溶解度: 4.75e-02 g/l

详细说明

DrugBank - DB02140

Drug information: experimental