2-(2-methyl-2,3-dihydro-1H-indole-1-carbonyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 269819
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: N1(C(=O)C2C(C(=O)O)CCCC2)C(Cc2c1cccc2)C
• Canonical SMILES: OC(=O)C1CCCCC1C(=O)N1C(C)Cc2c1cccc2
• InChI: InChI=1S/C17H21NO3/c1-11-10-12-6-2-5-9-15(12)18(11)16(19)13-7-3-4-8-14(13)17(20)21/h2,5-6,9,11,13-14H,3-4,7-8,10H2,1H3,(H,20,21)
• InChIKey: WPCKPUAXLIGPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-2,3-dihydro-1H-indole-1-carbonyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: 2-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylic acid
• 别名: 2-[(2-methyl-2,3-dihydro-1H-indol-1-yl)carbonyl]cyclohexane-1-carboxylic acid

登记号

• MDL号: MFCD06059147
• PubChem SID: 164325729
• PubChem CID: 18070974

理论计算性质

• Acid pKa: 4.400231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7363626
• LogD (pH = 7.4): -0.02009179
• Log P: 2.8677325
• 摩尔折射率: 79.2074 cm^3
• 极化性: 30.837322 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 123 - 125°C
• 疏水性(logP): 3.276

产品相关信息

• 纯度: 95%