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

• ChemBase编号: 314505
• 分子式: C22H27FN2O
• 平均质量: 354.4609832
• 单一同位素质量: 354.21074171
• SMILES: N1(C(=O)CCC1CCNCc1cc(ccc1)C)Cc1c(ccc(c1)F)C
• Canonical SMILES: Cc1cccc(c1)CNCCC1CCC(=O)N1Cc1cc(F)ccc1C
• InChI: InChI=1S/C22H27FN2O/c1-16-4-3-5-18(12-16)14-24-11-10-21-8-9-22(26)25(21)15-19-13-20(23)7-6-17(19)2/h3-7,12-13,21,24H,8-11,14-15H2,1-2H3
• InChIKey: IMMINYATICSFDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8195555
• LogD (pH = 7.4): 1.7475111
• Log P: 4.017881
• 摩尔折射率: 103.9386 cm^3
• 极化性: 39.834473 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.16
• LOG S: -3.92
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7