2,2-difluoro-N-({1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 819266
• 分子式: C15H27F2N3O2
• 平均质量: 319.3905864
• 单一同位素质量: 319.20713356
• SMILES: N1(CC(N2CCOCC2)(C)C)CC(CNC(=O)C(F)F)CC1
• Canonical SMILES: O=C(C(F)F)NCC1CCN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C15H27F2N3O2/c1-15(2,20-5-7-22-8-6-20)11-19-4-3-12(10-19)9-18-14(21)13(16)17/h12-13H,3-11H2,1-2H3,(H,18,21)
• InChIKey: XFTSJFLSGRRUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-N-({1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2,2-difluoro-N-({1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2,2-difluoro-N-{[1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.405999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2939148
• LogD (pH = 7.4): -2.1616921
• Log P: -0.3415257
• 摩尔折射率: 81.2213 cm^3
• 极化性: 31.349838 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.95
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5