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

• ChemBase编号: 412905
• 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)NCc1c(ccc(c1)OC)OC)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(c(c1)CNC1CN(C(=O)C1)Cc1cccc(c1)F)OC
• InChI: InChI=1S/C20H23FN2O3/c1-25-18-6-7-19(26-2)15(9-18)11-22-17-10-20(24)23(13-17)12-14-4-3-5-16(21)8-14/h3-9,17,22H,10-13H2,1-2H3
• InChIKey: MQJFIQULZRZYKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.014469657
• LogD (pH = 7.4): 1.710099
• Log P: 2.3270748
• 摩尔折射率: 97.1622 cm^3
• 极化性: 37.67079 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -2.55
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5