1-tert-butyl-N-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 760759
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c(c(ccc1F)OC)F)C(C)(C)C
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)C1CC(=O)N(C1)C(C)(C)C)F
• InChI: InChI=1S/C17H22F2N2O3/c1-17(2,3)21-9-10(7-14(21)22)16(23)20-8-11-12(18)5-6-13(24-4)15(11)19/h5-6,10H,7-9H2,1-4H3,(H,20,23)
• InChIKey: IWXOLOPATNIAEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-(2,6-difluoro-3-methoxybenzyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.98153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3456175
• LogD (pH = 7.4): 1.3456174
• Log P: 1.3456175
• 摩尔折射率: 85.2736 cm^3
• 极化性: 32.40759 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.77
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5