methyl 2-{1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-3-yl}acetate

• ChemBase编号: 819093
• 分子式: C14H16ClFN2O3
• 平均质量: 314.7398432
• 单一同位素质量: 314.08334828
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H16ClFN2O3/c1-21-13(19)6-9-4-5-18(8-9)14(20)17-10-2-3-12(16)11(15)7-10/h2-3,7,9H,4-6,8H2,1H3,(H,17,20)
• InChIKey: PXBGLTQBERZSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-3-yl}acetate
• IUPAC传统名: methyl 2-{1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-3-yl}acetate
• 别名: methyl (1-{[(3-chloro-4-fluorophenyl)amino]carbonyl}pyrrolidin-3-yl)acetate

理论计算性质

JChem

• Acid pKa: 13.403284
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1125007
• LogD (pH = 7.4): 2.1125002
• Log P: 2.1125007
• 摩尔折射率: 77.4604 cm^3
• 极化性: 29.146786 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.61
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4