methyl (2R)-1-[(3-pentafluorophenoxyphenyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 122543
• 分子式: C19H15F5N2O4
• 平均质量: 430.325416
• 单一同位素质量: 430.09519807
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)Oc1cc(NC(=O)N2[C@@H](C(=O)OC)CCC2)ccc1
• Canonical SMILES: COC(=O)[C@H]1CCCN1C(=O)Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C19H15F5N2O4/c1-29-18(27)11-6-3-7-26(11)19(28)25-9-4-2-5-10(8-9)30-17-15(23)13(21)12(20)14(22)16(17)24/h2,4-5,8,11H,3,6-7H2,1H3,(H,25,28)/t11-/m1/s1
• InChIKey: XJLNUZXMNKTPNZ-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-1-[(3-pentafluorophenoxyphenyl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2R)-1-[(3-pentafluorophenoxyphenyl)carbamoyl]pyrrolidine-2-carboxylate
• 别名: (R)-methyl 1-((3-(perfluorophenoxy)phenyl)carbamoyl)pyrrolidine-2-carboxylate

登记号

• PubChem SID: 162216896
• PubChem CID: 661677

理论计算性质

• Acid pKa: 12.894576
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7801907
• LogD (pH = 7.4): 3.7801895
• Log P: 3.7801907
• 摩尔折射率: 94.8539 cm^3
• 极化性: 34.851658 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true