methyl 2-{1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-3-yl}acetate

• ChemBase编号: 552217
• 分子式: C15H16F2N2O5
• 平均质量: 342.2947464
• 单一同位素质量: 342.10272806
• SMILES: C1(Oc2c(O1)ccc(NC(=O)N1CC(CC(=O)OC)CC1)c2)(F)F
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C15H16F2N2O5/c1-22-13(20)6-9-4-5-19(8-9)14(21)18-10-2-3-11-12(7-10)24-15(16,17)23-11/h2-3,7,9H,4-6,8H2,1H3,(H,18,21)
• InChIKey: AWASFTLXLPTODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-3-yl}acetate
• IUPAC传统名: methyl 2-{1-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidin-3-yl}acetate
• 别名: methyl (1-{[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]carbonyl}pyrrolidin-3-yl)acetate

理论计算性质

JChem

• Acid pKa: 13.292956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.381732
• LogD (pH = 7.4): 2.3817313
• Log P: 2.381732
• 摩尔折射率: 76.276 cm^3
• 极化性: 29.644169 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.03
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4