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

• ChemBase编号: 837019
• 分子式: C19H21F2N3O3S
• 平均质量: 409.4501464
• 单一同位素质量: 409.12716899
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCCc1nccs1)c1c(c(F)ccc1)F)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1F)F)C(=O)NCCc1nccs1
• InChI: InChI=1S/C19H21F2N3O3S/c1-24-14(19(26)27-2)10-12(17(24)11-4-3-5-13(20)16(11)21)18(25)23-7-6-15-22-8-9-28-15/h3-5,8-9,12,14,17H,6-7,10H2,1-2H3,(H,23,25)/t12-,14-,17-/m0/s1
• InChIKey: OYVXIJLLJNTDOC-JDFRZJQESA-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-(1,3-thiazol-2-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[2-(1,3-thiazol-2-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-1-methyl-4-({[2-(1,3-thiazol-2-yl)ethyl]amino}carbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.936321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6365556
• LogD (pH = 7.4): 1.9834542
• Log P: 1.9902751
• 摩尔折射率: 99.4959 cm^3
• 极化性: 38.381023 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: 1.89
• LOG S: -3.4
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6