1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2-fluoro-5-methoxyphenyl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 647370
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(=O)CC(C1)NCc1c(ccc(c1)OC)F)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(c(c1)CNC1CC(=O)N(C1)C1Cc2c(C1)cccc2)F
• InChI: InChI=1S/C21H23FN2O2/c1-26-19-6-7-20(22)16(10-19)12-23-17-11-21(25)24(13-17)18-8-14-4-2-3-5-15(14)9-18/h2-7,10,17-18,23H,8-9,11-13H2,1H3
• InChIKey: QFVGWPFBZQERQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2-fluoro-5-methoxyphenyl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2-fluoro-5-methoxyphenyl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-fluoro-5-methoxybenzyl)amino]-2-pyrrolidinone

理论计算性质

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -3.41

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6467634
• LogD (pH = 7.4): 2.350917
• Log P: 2.8730628
• 摩尔折射率: 98.4338 cm^3
• 极化性: 38.09481 Å^3
• 极化表面积: 41.57 Å^2