4-{[(3,5-dimethoxyphenyl)methyl]amino}-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 615263
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N1(C(=O)CC(C1)NCc1cc(cc(c1)OC)OC)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(CNC2CN(C(=O)C2)Cc2ccc(cc2)F)cc(c1)OC
• InChI: InChI=1S/C20H23FN2O3/c1-25-18-7-15(8-19(10-18)26-2)11-22-17-9-20(24)23(13-17)12-14-3-5-16(21)6-4-14/h3-8,10,17,22H,9,11-13H2,1-2H3
• InChIKey: ACZFPTIPHYLFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3,5-dimethoxyphenyl)methyl]amino}-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 4-{[(3,5-dimethoxyphenyl)methyl]amino}-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• 别名: 4-[(3,5-dimethoxybenzyl)amino]-1-(4-fluorobenzyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.35147488
• LogD (pH = 7.4): 1.3631691
• Log P: 2.3270748
• 摩尔折射率: 97.1622 cm^3
• 极化性: 37.671528 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.53
• LOG S: -2.62
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4