2-[2-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 463846
• 分子式: C22H21NO3
• 平均质量: 347.40704
• 单一同位素质量: 347.15214354
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C22H21NO3/c24-20-11-10-17(15-6-2-1-3-7-15)19(20)12-22(26)23-13-16-8-4-5-9-18(16)21(25)14-23/h1-9,21,25H,10-14H2
• InChIKey: SBJPBGUCBBISMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-phenylcyclopent-2-en-1-one
• 别名: 2-[2-(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3-phenylcyclopent-2-en-1-one

理论计算性质

JChem

• 极化性: 38.602024 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.034292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.563
• LogD (pH = 7.4): 2.563
• Log P: 2.563
• 摩尔折射率: 100.4855 cm^3

Provided by Chembridge

• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.7