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

• ChemBase编号: 356231
• 分子式: C21H21ClF2N2O3
• 平均质量: 422.8528464
• 单一同位素质量: 422.12087666
• SMILES: N1(Cc2c(cc(cc2)F)F)C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C(CCNCc2cc3OCOc3cc2Cl)CCC1=O
• InChI: InChI=1S/C21H21ClF2N2O3/c22-17-9-20-19(28-12-29-20)7-14(17)10-25-6-5-16-3-4-21(27)26(16)11-13-1-2-15(23)8-18(13)24/h1-2,7-9,16,25H,3-6,10-12H2
• InChIKey: YAEMTQWHWARAOW-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-[(2,4-difluorophenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-one
• 别名: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-(2,4-difluorobenzyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42802617
• LogD (pH = 7.4): 2.020544
• Log P: 3.3610184
• 摩尔折射率: 104.6443 cm^3
• 极化性: 40.427643 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: 3.71
• LOG S: -3.24
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7