2-cyclopentanecarbonyl-1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 416265
• 分子式: C23H22F2N2O
• 平均质量: 380.4303864
• 单一同位素质量: 380.17001977
• SMILES: c12C(N(C(=O)C3CCCC3)CCc1c1c([nH]2)cccc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C1CCCC1)F
• InChI: InChI=1S/C23H22F2N2O/c24-15-9-10-19(25)18(13-15)22-21-17(16-7-3-4-8-20(16)26-21)11-12-27(22)23(28)14-5-1-2-6-14/h3-4,7-10,13-14,22,26H,1-2,5-6,11-12H2
• InChIKey: VCLYLPPJNVPEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentanecarbonyl-1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-cyclopentanecarbonyl-1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 2-(cyclopentylcarbonyl)-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177913
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.9387655
• LogD (pH = 7.4): 4.938766
• Log P: 4.938766
• 摩尔折射率: 104.4623 cm^3
• 极化性: 40.736694 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: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.95
• LOG S: -6.25
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2