3,3-dimethyl-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]butan-1-one

• ChemBase编号: 331535
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c12C(N(C(=O)CC(C)(C)C)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C23H27N3O/c1-15-8-7-11-19(24-15)22-21-17(16-9-5-6-10-18(16)25-21)12-13-26(22)20(27)14-23(2,3)4/h5-11,22,25H,12-14H2,1-4H3
• InChIKey: JENQZAXADXXFLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]butan-1-one
• IUPAC传统名: 3,3-dimethyl-1-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]butan-1-one
• 别名: 2-(3,3-dimethylbutanoyl)-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.1441765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8357902
• LogD (pH = 7.4): 3.863592
• Log P: 3.8639584
• 摩尔折射率: 107.6674 cm^3
• 极化性: 43.08578 Å^3
• 极化表面积: 48.99 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: 3.05
• LOG S: -6.52
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3