N-{2-[2-(cyclohex-1-en-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-2-(2-fluorophenyl)acetamide

• ChemBase编号: 858020
• 分子式: C25H27FN2O2
• 平均质量: 406.4924832
• 单一同位素质量: 406.20565633
• SMILES: N1(C(=O)CC2=CCCCC2)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C25H27FN2O2/c26-23-9-5-4-8-20(23)16-24(29)27-22-11-10-19-12-13-28(17-21(19)15-22)25(30)14-18-6-2-1-3-7-18/h4-6,8-11,15H,1-3,7,12-14,16-17H2,(H,27,29)
• InChIKey: RIIALEDBQYOYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(cyclohex-1-en-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-2-(2-fluorophenyl)acetamide
• IUPAC传统名: N-{2-[2-(cyclohex-1-en-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}-2-(2-fluorophenyl)acetamide
• 别名: N-[2-(1-cyclohexen-1-ylacetyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-2-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.873478
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2927017
• LogD (pH = 7.4): 4.2927017
• Log P: 4.2927017
• 摩尔折射率: 118.6101 cm^3
• 极化性: 44.209267 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.71
• LOG S: -6.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5