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

• ChemBase编号: 855879
• 分子式: C19H22FN3O3S
• 平均质量: 391.4596832
• 单一同位素质量: 391.1365908
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1nc(cs1)C)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C19H22FN3O3S/c1-11-10-27-16(22-11)9-21-18(24)13-8-15(19(25)26-3)23(2)17(13)12-6-4-5-7-14(12)20/h4-7,10,13,15,17H,8-9H2,1-3H3,(H,21,24)/t13-,15-,17-/m0/s1
• InChIKey: YGJUFMVZYDNZAB-QRTARXTBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.759919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0102626
• LogD (pH = 7.4): 1.718536
• Log P: 1.7419306
• 摩尔折射率: 99.1716 cm^3
• 极化性: 38.543507 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.26
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5