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

• ChemBase编号: 466393
• 分子式: C21H21ClF2N2O3
• 平均质量: 422.8528464
• 单一同位素质量: 422.12087666
• SMILES: N1(Cc2c(c(F)ccc2)F)C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1CCC(N1Cc1cccc(c1F)F)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H21ClF2N2O3/c22-16-9-19-18(28-12-29-19)8-14(16)10-25-7-6-15-4-5-20(27)26(15)11-13-2-1-3-17(23)21(13)24/h1-3,8-9,15,25H,4-7,10-12H2
• InChIKey: NDAFQJCALMFBHF-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-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one
• 别名: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-(2,3-difluorobenzyl)-2-pyrrolidinone

理论计算性质

JChem

• 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
• 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: 40.42556 Å^3

Provided by Chembridge

• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.2