1-(2-chloro-6-fluorophenyl)-2-cyclopentanecarbonyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 525018
• 分子式: C23H22ClFN2O
• 平均质量: 396.8849832
• 单一同位素质量: 396.14046923
• SMILES: c12C(N(C(=O)C3CCCC3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCc2c(C1c1c(F)cccc1Cl)[nH]c1c2cccc1)C1CCCC1
• InChI: InChI=1S/C23H22ClFN2O/c24-17-9-5-10-18(25)20(17)22-21-16(15-8-3-4-11-19(15)26-21)12-13-27(22)23(28)14-6-1-2-7-14/h3-5,8-11,14,22,26H,1-2,6-7,12-13H2
• InChIKey: MKGOTGFKWMROLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-6-fluorophenyl)-2-cyclopentanecarbonyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(2-chloro-6-fluorophenyl)-2-cyclopentanecarbonyl-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2-chloro-6-fluorophenyl)-2-(cyclopentylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.17672
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.4001083
• LogD (pH = 7.4): 5.400109
• Log P: 5.400109
• 摩尔折射率: 109.0507 cm^3
• 极化性: 42.957077 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.52
• LOG S: -6.15
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2