N-({1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2,2-difluoroacetamide

• ChemBase编号: 757270
• 分子式: C16H22F2N2O3
• 平均质量: 328.3542864
• 单一同位素质量: 328.15984901
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC(CNC(=O)C(F)F)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCC(C1)CNC(=O)C(F)F
• InChI: InChI=1S/C16H22F2N2O3/c1-22-13-5-3-4-12(14(13)23-2)10-20-7-6-11(9-20)8-19-16(21)15(17)18/h3-5,11,15H,6-10H2,1-2H3,(H,19,21)
• InChIKey: JSNCGKMBUWPLOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2,2-difluoroacetamide
• IUPAC传统名: N-({1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2,2-difluoroacetamide
• 别名: N-{[1-(2,3-dimethoxybenzyl)pyrrolidin-3-yl]methyl}-2,2-difluoroacetamide

理论计算性质

JChem

• Acid pKa: 9.589496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5349612
• LogD (pH = 7.4): 0.23068905
• Log P: 0.91245484
• 摩尔折射率: 82.6097 cm^3
• 极化性: 31.604898 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: 0.84
• LOG S: -2.31
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6