2-(2-fluorophenyl)-N-[2-(pyrrolidine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide

• ChemBase编号: 781250
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: N1(C(=O)C2CNCC2)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)C1CNCC1
• InChI: InChI=1S/C22H24FN3O2/c23-20-4-2-1-3-16(20)12-21(27)25-19-6-5-15-8-10-26(14-18(15)11-19)22(28)17-7-9-24-13-17/h1-6,11,17,24H,7-10,12-14H2,(H,25,27)
• InChIKey: ROLYVRAPGIHVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-N-[2-(pyrrolidine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide
• IUPAC传统名: 2-(2-fluorophenyl)-N-[2-(pyrrolidine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
• 别名: 2-(2-fluorophenyl)-N-[2-(pyrrolidin-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.873662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0234299
• LogD (pH = 7.4): -0.6539668
• Log P: 2.2110941
• 摩尔折射率: 107.6594 cm^3
• 极化性: 40.461624 Å^3
• 极化表面积: 61.44 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: 1.87
• LOG S: -3.58
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4