1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 775821
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: c12C(N(C(=O)CN3CCCC3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)CN1CCCC1
• InChI: InChI=1S/C23H24FN3O/c24-19-9-3-1-8-18(19)23-22-17(16-7-2-4-10-20(16)25-22)11-14-27(23)21(28)15-26-12-5-6-13-26/h1-4,7-10,23,25H,5-6,11-15H2
• InChIKey: VCGPNEKWAPFJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 1-(2-fluorophenyl)-2-(pyrrolidin-1-ylacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177937
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.246125
• LogD (pH = 7.4): 2.950553
• Log P: 3.4244266
• 摩尔折射率: 108.6147 cm^3
• 极化性: 42.622414 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.21
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3