3-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 639070
• 分子式: C27H24FN3O2
• 平均质量: 441.4967632
• 单一同位素质量: 441.18525524
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2c(F)cccc2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C27H24FN3O2/c28-21-10-4-2-9-19(21)25-24-18(17-8-3-6-12-23(17)29-24)13-14-31(25)27(33)20-15-16-7-1-5-11-22(16)30-26(20)32/h2-4,6,8-10,12,15,25,29H,1,5,7,11,13-14H2,(H,30,32)
• InChIKey: JZKCGDZNFJSNQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[1-(2-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.963173
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.903379
• LogD (pH = 7.4): 3.9032753
• Log P: 3.9033804
• 摩尔折射率: 126.5445 cm^3
• 极化性: 48.451252 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 4.12
• LOG S: -7.01
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2