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

• ChemBase编号: 591677
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)C(c1c(F)cccc1)N(C)C)C2
• Canonical SMILES: Fc1ccccc1C(C(=O)N1CCc2c(C1)[nH]c1c2cccc1)N(C)C
• InChI: InChI=1S/C21H22FN3O/c1-24(2)20(16-8-3-5-9-17(16)22)21(26)25-12-11-15-14-7-4-6-10-18(14)23-19(15)13-25/h3-10,20,23H,11-13H2,1-2H3
• InChIKey: MHLJTZCZNNDBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethanone
• 别名: 1-(2-fluorophenyl)-N,N-dimethyl-2-oxo-2-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.368768
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.298893
• LogD (pH = 7.4): 3.1368666
• Log P: 3.1708183
• 摩尔折射率: 101.1488 cm^3
• 极化性: 39.667873 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: 3.7
• LOG S: -4.92
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3