N-({1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2,2-difluoroacetamide

• ChemBase编号: 820003
• 分子式: C15H18F4N2O2
• 平均质量: 334.3092328
• 单一同位素质量: 334.13044071
• SMILES: c1(c(cc(cc1F)CN1CC(CNC(=O)C(F)F)CC1)F)OC
• Canonical SMILES: COc1c(F)cc(cc1F)CN1CCC(C1)CNC(=O)C(F)F
• InChI: InChI=1S/C15H18F4N2O2/c1-23-13-11(16)4-10(5-12(13)17)8-21-3-2-9(7-21)6-20-15(22)14(18)19/h4-5,9,14H,2-3,6-8H2,1H3,(H,20,22)
• InChIKey: UPUWYANOUSBGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2,2-difluoroacetamide
• IUPAC传统名: N-({1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2,2-difluoroacetamide
• 别名: N-{[1-(3,5-difluoro-4-methoxybenzyl)pyrrolidin-3-yl]methyl}-2,2-difluoroacetamide

理论计算性质

JChem

• Acid pKa: 8.40373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35743707
• LogD (pH = 7.4): 1.1390126
• Log P: 1.219263
• 摩尔折射率: 76.5793 cm^3
• 极化性: 28.657719 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.06
• LOG S: -2.54
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5