3-({1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 602332
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)Cc1c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCc2c(C1C(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H27N3O/c1-25(2,3)23-22-19(18-9-5-7-11-21(18)26-22)12-13-28(23)15-17-14-16-8-4-6-10-20(16)27-24(17)29/h4-11,14,23,26H,12-13,15H2,1-3H3,(H,27,29)
• InChIKey: GEFLFDPSNQLRGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({1-tert-butyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-quinolin-2-one
• 别名: 3-[(1-tert-butyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)methyl]-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.554865
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1243033
• LogD (pH = 7.4): 4.6484942
• Log P: 4.8858643
• 摩尔折射率: 119.8365 cm^3
• 极化性: 46.478363 Å^3
• 极化表面积: 48.13 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: 2
• Log P: 4.54
• LOG S: -5.66
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 3