2-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-5-ol

• ChemBase编号: 522073
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)Cc2c(CC1)c(O)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H25NO3/c1-21(2,25)11-9-15-5-3-6-16(13-15)20(24)22-12-10-18-17(14-22)7-4-8-19(18)23/h3-8,13,23,25H,9-12,14H2,1-2H3
• InChIKey: VSLBXTWSHGLHTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,2,3,4-tetrahydroisoquinolin-5-ol
• IUPAC传统名: 2-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-ol
• 别名: 2-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,2,3,4-tetrahydro-5-isoquinolinol

理论计算性质

JChem

• Acid pKa: 9.236607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.394987
• LogD (pH = 7.4): 3.3888235
• Log P: 3.3950663
• 摩尔折射率: 100.0618 cm^3
• 极化性: 37.89596 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.75
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4