1-[(2,3-difluorophenyl)methyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase编号: 317884
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: N1(Cc2c(c(F)ccc2)F)C(=O)CCC1CCNCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N2O2/c1-27-18-6-2-4-15(12-18)13-24-11-10-17-8-9-20(26)25(17)14-16-5-3-7-19(22)21(16)23/h2-7,12,17,24H,8-11,13-14H2,1H3
• InChIKey: CMBAAYDRXFYFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-5-{2-[(3-methoxybenzyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20073348
• LogD (pH = 7.4): 0.8732275
• Log P: 2.976069
• 摩尔折射率: 100.5358 cm^3
• 极化性: 38.503914 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.17
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7