9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

• ChemBase编号: 4934
• 分子式: C20H19NO2
• 平均质量: 305.37036
• 单一同位素质量: 305.14157885
• SMILES: O=C(O)c1cccc2c3CCCCc3n(c12)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cccc2c1n(Cc1ccccc1)c1c2CCCC1
• InChI: InChI=1S/C20H19NO2/c22-20(23)17-11-6-10-16-15-9-4-5-12-18(15)21(19(16)17)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2,(H,22,23)
• InChIKey: VDOXYKGIKBUISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
• IUPAC传统名: 9-benzyl-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
• 别名: 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

登记号

• PubChem SID: 160968366; 99443754
• PubChem CID: 10017976

理论计算性质

JChem

• Acid pKa: 3.0917814
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5158427
• LogD (pH = 7.4): 1.4314599
• Log P: 4.894088
• 摩尔折射率: 91.4237 cm^3
• 极化性: 35.72837 Å^3
• 极化表面积: 42.23 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: 4.22
• LOG S: -4.76
• 溶解度: 5.29e-03 g/l

详细说明

DrugBank - DB07283

Drug information: experimental