N'-({1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methyl)ethanediamide

• ChemBase编号: 689548
• 分子式: C15H17F2N3O4
• 平均质量: 341.3099864
• 单一同位素质量: 341.11871248
• SMILES: C1(Oc2c(O1)ccc(c2)CN1CC(CNC(=O)C(=O)N)CC1)(F)F
• Canonical SMILES: NC(=O)C(=O)NCC1CCN(C1)Cc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C15H17F2N3O4/c16-15(17)23-11-2-1-9(5-12(11)24-15)7-20-4-3-10(8-20)6-19-14(22)13(18)21/h1-2,5,10H,3-4,6-8H2,(H2,18,21)(H,19,22)
• InChIKey: YADQCEDZGIHTRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methyl)ethanediamide
• IUPAC传统名: N'-({1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methyl)ethanediamide
• 别名: N-({1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 12.68351
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4945449
• LogD (pH = 7.4): 0.27930686
• Log P: 1.1708852
• 摩尔折射率: 76.9984 cm^3
• 极化性: 30.406864 Å^3
• 极化表面积: 93.89 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.83
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5