14-hydroxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11,14,17,19,21-decaene-12-carboxylic acid

• ChemBase编号: 4892
• 分子式: C21H13N3O3
• 平均质量: 355.34622
• 单一同位素质量: 355.09569129
• SMILES: OC(=O)c1[nH]c(O)c2c1c1c([nH]c3c1cccc3)c1c2c2c([nH]1)cccc2
• Canonical SMILES: OC(=O)c1[nH]c(c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2[nH]1)O
• InChI: InChI=1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-25H,(H,26,27)
• InChIKey: LTOZELYBRTWMHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-hydroxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11,14,17,19,21-decaene-12-carboxylic acid
• IUPAC传统名: 14-hydroxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11,14,17,19,21-decaene-12-carboxylic acid
• 别名: 7-carboxy-5-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole

登记号

• PubChem SID: 160968324; 99443712
• PubChem CID: 46937063

理论计算性质

JChem

• Acid pKa: 3.5873826
• 质子受体: 3
• 质子供体: 5
• LogD (pH = 5.5): 1.7335981
• LogD (pH = 7.4): 0.2746597
• Log P: 3.6411963
• 摩尔折射率: 100.4633 cm^3
• 极化性: 44.121197 Å^3
• 极化表面积: 104.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.83
• LOG S: -4.57
• 溶解度: 9.59e-03 g/l

详细说明

DrugBank - DB07241

Drug information: experimental