3-[(9-cyano-10-methyl-9,10-dihydroacridin-9-yl)formamido]propanoic acid

• ChemBase编号: 5088
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: OC(=O)CCNC(=O)C1(C#N)c2ccccc2N(c2c1cccc2)C
• Canonical SMILES: N#CC1(C(=O)NCCC(=O)O)c2ccccc2N(c2c1cccc2)C
• InChI: InChI=1S/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)
• InChIKey: FRBAOMHMZCGBOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(9-cyano-10-methyl-9,10-dihydroacridin-9-yl)formamido]propanoic acid
• IUPAC传统名: 3-[(9-cyano-10-methylacridin-9-yl)formamido]propanoic acid
• 别名: 3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID

登记号

• PubChem SID: 160968519; 99443912
• PubChem CID: 446965

理论计算性质

JChem

• Acid pKa: 3.8355834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24765858
• LogD (pH = 7.4): -1.3322738
• Log P: 1.9155257
• 摩尔折射率: 91.9399 cm^3
• 极化性: 34.785294 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.7
• LOG S: -3.81
• 溶解度: 5.14e-02 g/l

详细说明

DrugBank - DB07441

Drug information: experimental