1-[5-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-methyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 660216
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)Cc1n(cc(c1)C(=O)C)C
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C19H20FN3O/c1-12(24)13-7-15(22(2)9-13)10-23-6-5-19-17(11-23)16-8-14(20)3-4-18(16)21-19/h3-4,7-9,21H,5-6,10-11H2,1-2H3
• InChIKey: ATMISYGENVQXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-methyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 1-[5-({8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-methylpyrrol-3-yl]ethanone
• 别名: 1-{5-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-1-methyl-1H-pyrrol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.637971
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.114774
• LogD (pH = 7.4): 2.3880951
• Log P: 2.3929765
• 摩尔折射率: 93.7495 cm^3
• 极化性: 36.0591 Å^3
• 极化表面积: 41.03 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: 2.0
• LOG S: -2.27
• 极化表面积: 41.03 Å^2
• 可自由旋转的化学键: 3