2,2-dimethyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}cyclopropane-1-carboxylic acid

• ChemBase编号: 225283
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C1(C(C1C(=O)O)C(=O)N1Cc2c([nH]c3c2cccc3)CC1)(C)C
• Canonical SMILES: OC(=O)C1C(C1(C)C)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H20N2O3/c1-18(2)14(15(18)17(22)23)16(21)20-8-7-13-11(9-20)10-5-3-4-6-12(10)19-13/h3-6,14-15,19H,7-9H2,1-2H3,(H,22,23)
• InChIKey: HPVJYDOAPSFAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}cyclopropane-1-carboxylic acid
• IUPAC传统名: 2,2-dimethyl-3-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}cyclopropane-1-carboxylic acid

登记号

• PubChem SID: 164281193
• PubChem CID: 56763497

理论计算性质

• Acid pKa: 4.393614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42361346
• LogD (pH = 7.4): -1.3318248
• Log P: 1.561094
• 摩尔折射率: 85.9187 cm^3
• 极化性: 34.198708 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds