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

• ChemBase编号: 687920
• 分子式: C20H23FN2O3S
• 平均质量: 390.4716232
• 单一同位素质量: 390.14134183
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1sc(cc1)C)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C20H23FN2O3S/c1-12-8-9-13(27-12)11-22-19(24)15-10-17(20(25)26-3)23(2)18(15)14-6-4-5-7-16(14)21/h4-9,15,17-18H,10-11H2,1-3H3,(H,22,24)/t15-,17-,18-/m0/s1
• InChIKey: CSYBQVLIPYOYRR-SZMVWBNQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7272415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6528473
• LogD (pH = 7.4): 3.4103367
• Log P: 3.4373434
• 摩尔折射率: 101.9909 cm^3
• 极化性: 39.384388 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: 3.44
• LOG S: -3.73
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5