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

• ChemBase编号: 478396
• 分子式: C20H22F2N2O
• 平均质量: 344.3982864
• 单一同位素质量: 344.17001977
• SMILES: N1(C(=O)CCC1CCNCc1ccc(F)cc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)CNCCC1CCC(=O)N1Cc1cccc(c1)F
• InChI: InChI=1S/C20H22F2N2O/c21-17-6-4-15(5-7-17)13-23-11-10-19-8-9-20(25)24(19)14-16-2-1-3-18(22)12-16/h1-7,12,19,23H,8-11,13-14H2
• InChIKey: RUYBRXWSCFZZAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.0661829
• Log P: 3.1337402
• 摩尔折射率: 94.0726 cm^3
• 极化性: 35.971016 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.037527148

Provided by Chembridge

• Log P: 3.36
• LOG S: -3.41
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1