N-({1-[(2,3-difluoro-4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-methyl-2-(methylamino)propanamide

• ChemBase编号: 545071
• 分子式: C18H27F2N3O
• 平均质量: 339.4232864
• 单一同位素质量: 339.21221894
• SMILES: c1(c(c(c(cc1)C)F)F)CN1CC(CNC(=O)C(NC)(C)C)CC1
• Canonical SMILES: CNC(C(=O)NCC1CCN(C1)Cc1ccc(c(c1F)F)C)(C)C
• InChI: InChI=1S/C18H27F2N3O/c1-12-5-6-14(16(20)15(12)19)11-23-8-7-13(10-23)9-22-17(24)18(2,3)21-4/h5-6,13,21H,7-11H2,1-4H3,(H,22,24)
• InChIKey: CMQTZLPFNCDBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,3-difluoro-4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-methyl-2-(methylamino)propanamide
• IUPAC传统名: N-({1-[(2,3-difluoro-4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-methyl-2-(methylamino)propanamide
• 别名: N~1~-{[1-(2,3-difluoro-4-methylbenzyl)pyrrolidin-3-yl]methyl}-N~2~,2-dimethylalaninamide

理论计算性质

JChem

• Acid pKa: 14.199372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7872763
• LogD (pH = 7.4): 0.31512114
• Log P: 2.3110616
• 摩尔折射率: 92.36 cm^3
• 极化性: 35.2154 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.94
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6