2-[2-(cyclopent-1-ene-1-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine

• ChemBase编号: 348554
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: c12C(N(C(=O)C3=CCCC3)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C1=CCCC1
• InChI: InChI=1S/C23H23N3O/c1-15-7-6-12-20(24-15)22-21-18(17-10-4-5-11-19(17)25-21)13-14-26(22)23(27)16-8-2-3-9-16/h4-8,10-12,22,25H,2-3,9,13-14H2,1H3
• InChIKey: RMKFNNDWIGACKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(cyclopent-1-ene-1-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine
• IUPAC传统名: 2-[2-(cyclopent-1-ene-1-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-6-methylpyridine
• 别名: 2-(1-cyclopenten-1-ylcarbonyl)-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6229596
• LogD (pH = 7.4): 3.6507425
• Log P: 3.6511087
• 摩尔折射率: 106.8929 cm^3
• 极化性: 42.111744 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.88
• LOG S: -6.78
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2