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

• ChemBase编号: 327335
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCCc1ncccc1)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C21H24FN3O3/c1-25-18(21(27)28-2)13-16(19(25)15-8-3-4-9-17(15)22)20(26)24-12-10-14-7-5-6-11-23-14/h3-9,11,16,18-19H,10,12-13H2,1-2H3,(H,24,26)/t16-,18-,19-/m0/s1
• InChIKey: MRPAPWHVMVWHBZ-WDSOQIARSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1213261
• LogD (pH = 7.4): 1.9496144
• Log P: 1.9794135
• 摩尔折射率: 102.065 cm^3
• 极化性: 39.88609 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.43
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6