3-(hydroxymethyl)-1-methyl-5-[(2R)-2-methylaziridin-1-yl]-2-phenyl-4,7-dihydro-1H-indole-4,7-dione

• ChemBase编号: 5035
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: C1=C(C(=O)c2c(C1=O)n(c(c2CO)c1ccccc1)C)N1C[C@H]1C
• Canonical SMILES: OCc1c2C(=O)C(=CC(=O)c2n(c1c1ccccc1)C)N1C[C@H]1C
• InChI: InChI=1S/C19H18N2O3/c1-11-9-21(11)14-8-15(23)18-16(19(14)24)13(10-22)17(20(18)2)12-6-4-3-5-7-12/h3-8,11,22H,9-10H2,1-2H3/t11-,21?/m1/s1
• InChIKey: RQFCSAVLOHDQNB-ZIFPNCEFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-methyl-5-[(2R)-2-methylaziridin-1-yl]-2-phenyl-4,7-dihydro-1H-indole-4,7-dione
• IUPAC传统名: 3-(hydroxymethyl)-1-methyl-5-[(2R)-2-methylaziridin-1-yl]-2-phenylindole-4,7-dione
• 别名: 3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-PHENYL-1H-INDOLE-4,7-DIONE

登记号

• PubChem SID: 160968467; 99443856
• PubChem CID: 5287703

理论计算性质

JChem

• Acid pKa: 13.444529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4225957
• LogD (pH = 7.4): 1.4225954
• Log P: 1.4225957
• 摩尔折射率: 93.6898 cm^3
• 极化性: 35.633106 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.35
• LOG S: -2.64
• 溶解度: 7.44e-01 g/l

详细说明

DrugBank - DB07385

Drug information: experimental