methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[2-(pyridin-4-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 533253
• 分子式: C21H23F2N3O3
• 平均质量: 403.4224264
• 单一同位素质量: 403.17074805
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCCc1ccncc1)c1c(c(F)ccc1)F)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1F)F)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C21H23F2N3O3/c1-26-17(21(28)29-2)12-15(19(26)14-4-3-5-16(22)18(14)23)20(27)25-11-8-13-6-9-24-10-7-13/h3-7,9-10,15,17,19H,8,11-12H2,1-2H3,(H,25,27)/t15-,17-,19-/m0/s1
• InChIKey: BNCSRIBHGGHTFD-IEZWGBDMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[2-(pyridin-4-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[2-(pyridin-4-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-1-methyl-4-({[2-(4-pyridinyl)ethyl]amino}carbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.16071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6226616
• LogD (pH = 7.4): 2.0837398
• Log P: 2.092292
• 摩尔折射率: 102.8592 cm^3
• 极化性: 39.606544 Å^3

Provided by Chembridge

• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.34