5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 581509
• 分子式: C22H24ClFN2O3
• 平均质量: 418.8889632
• 单一同位素质量: 418.14594854
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)Cc1cc(c(cc1)C)F
• Canonical SMILES: O=C1CCC(N1Cc1ccc(c(c1)F)C)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H24ClFN2O3/c1-14-2-3-15(8-19(14)24)12-26-17(4-5-22(26)27)6-7-25-11-16-9-20-21(10-18(16)23)29-13-28-20/h2-3,8-10,17,25H,4-7,11-13H2,1H3
• InChIKey: SLJJMBMGYZQEMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
• 别名: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-(3-fluoro-4-methylbenzyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79874563
• LogD (pH = 7.4): 2.3912635
• Log P: 3.7317379
• 摩尔折射率: 109.4691 cm^3
• 极化性: 42.448925 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: 4.06
• LOG S: -3.43
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7