N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 825855
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: N1(CC(C(=O)NCc2c(c(c(cc2)OC)F)F)CC1)C(C)C
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)C1CCN(C1)C(C)C
• InChI: InChI=1S/C16H22F2N2O2/c1-10(2)20-7-6-12(9-20)16(21)19-8-11-4-5-13(22-3)15(18)14(11)17/h4-5,10,12H,6-9H2,1-3H3,(H,19,21)
• InChIKey: DSBMTSLHUQOIPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-isopropylpyrrolidine-3-carboxamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-1-isopropylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.046973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4205654
• LogD (pH = 7.4): -0.3528651
• Log P: 2.016941
• 摩尔折射率: 81.0099 cm^3
• 极化性: 30.8108 Å^3
• 极化表面积: 41.57 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: 1.76
• LOG S: -2.98
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5