methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(propylcarbamoyl)pyrrolidine-2-carboxylate

• ChemBase编号: 477004
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCCC)c1c(F)cccc1)C
• Canonical SMILES: CCCNC(=O)[C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)OC
• InChI: InChI=1S/C17H23FN2O3/c1-4-9-19-16(21)12-10-14(17(22)23-3)20(2)15(12)11-7-5-6-8-13(11)18/h5-8,12,14-15H,4,9-10H2,1-3H3,(H,19,21)/t12-,14-,15-/m0/s1
• InChIKey: ILLRVJQUULOWSP-QEJZJMRPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(propylcarbamoyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-(propylcarbamoyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2-fluorophenyl)-1-methyl-4-[(propylamino)carbonyl]-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.984392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2193683
• LogD (pH = 7.4): 2.004244
• Log P: 2.0334585
• 摩尔折射率: 84.7047 cm^3
• 极化性: 33.046345 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3