2-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 736145
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: N1(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O2/c25-21-13-24(12-15-5-1-2-6-16(15)21)22(26)14-9-10-20-18(11-14)17-7-3-4-8-19(17)23-20/h1-2,5-6,9-11,21,23,25H,3-4,7-8,12-13H2
• InChIKey: LYUMFJKALXOJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.033335
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4317136
• LogD (pH = 7.4): 3.4317136
• Log P: 3.4317136
• 摩尔折射率: 102.6597 cm^3
• 极化性: 39.860916 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.59
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 1