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

• ChemBase编号: 351456
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: N1(C(=O)CC(C1)NCc1cc(ccc1)C)Cc1cc(F)ccc1
• Canonical SMILES: Cc1cccc(c1)CNC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H21FN2O/c1-14-4-2-5-15(8-14)11-21-18-10-19(23)22(13-18)12-16-6-3-7-17(20)9-16/h2-9,18,21H,10-13H2,1H3
• InChIKey: ZUSVWMSCEHVQSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.2651697
• LogD (pH = 7.4): 1.8901808
• Log P: 3.1558387
• 摩尔折射率: 89.277 cm^3
• 极化性: 34.384666 Å^3
• 极化表面积: 32.34 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: 4.02
• LOG S: -3.23
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5