3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 225031
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: C1(C(C1C(=O)O)C(=O)NCCc1c[nH]c2c1cccc2)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H20N2O3/c1-17(2)13(14(17)16(21)22)15(20)18-8-7-10-9-19-12-6-4-3-5-11(10)12/h3-6,9,13-14,19H,7-8H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: LNZHJJDGUYRQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid

登记号

• PubChem SID: 164280941
• PubChem CID: 52994438

理论计算性质

• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8060413
• LogD (pH = 7.4): -0.95684206
• Log P: 1.894891
• 摩尔折射率: 82.4795 cm^3
• 极化性: 33.088894 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.4464946

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds