1-[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 324979
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)C(=O)Cc1cn(cc1)C
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C25H25N3O2/c1-27-12-10-17(16-27)14-23(29)28-13-11-21-20-8-3-4-9-22(20)26-24(21)25(28)18-6-5-7-19(15-18)30-2/h3-10,12,15-16,25-26H,11,13-14H2,1-2H3
• InChIKey: RQIKWGAIICRWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-[1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1-methylpyrrol-3-yl)ethanone
• 别名: 1-(3-methoxyphenyl)-2-[(1-methyl-1H-pyrrol-3-yl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180275
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9646575
• LogD (pH = 7.4): 3.9646575
• Log P: 3.9646575
• 摩尔折射率: 118.2689 cm^3
• 极化性: 46.414024 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.1
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 3