1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 837212
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C22H24N2O2/c1-13-8-9-14(2)22-21(13)18(15(3)23-22)10-20(26)24-11-16-6-4-5-7-17(16)19(25)12-24/h4-9,19,23,25H,10-12H2,1-3H3
• InChIKey: NKHLZABEPSTGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.03415
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.421935
• LogD (pH = 7.4): 3.421935
• Log P: 3.421935
• 摩尔折射率: 104.4295 cm^3
• 极化性: 40.739056 Å^3
• 极化表面积: 56.33 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: 2
• Log P: 3.27
• LOG S: -4.76
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2