2-(3-acetyl-2-fluorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid

• ChemBase编号: 351839
• 分子式: C19H18FNO3
• 平均质量: 327.3495232
• 单一同位素质量: 327.12707166
• SMILES: N1(C(c2c(c(C(=O)C)ccc2)F)C(=O)O)Cc2c(CC1)cccc2
• Canonical SMILES: OC(=O)C(c1cccc(c1F)C(=O)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H18FNO3/c1-12(22)15-7-4-8-16(17(15)20)18(19(23)24)21-10-9-13-5-2-3-6-14(13)11-21/h2-8,18H,9-11H2,1H3,(H,23,24)
• InChIKey: DMXJZHDBBKUJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-2-fluorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid
• IUPAC传统名: (3-acetyl-2-fluorophenyl)(3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
• 别名: (3-acetyl-2-fluorophenyl)(3,4-dihydroisoquinolin-2(1H)-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.274883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46104968
• LogD (pH = 7.4): 0.07047253
• Log P: 0.4702553
• 摩尔折射率: 88.972 cm^3
• 极化性: 33.757996 Å^3
• 极化表面积: 57.61 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.86
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4