methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 483636
• 分子式: C20H21F2N3O3
• 平均质量: 389.3958464
• 单一同位素质量: 389.15509799
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1ccncc1)c1c(c(F)ccc1)F)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1F)F)C(=O)NCc1ccncc1
• InChI: InChI=1S/C20H21F2N3O3/c1-25-16(20(27)28-2)10-14(18(25)13-4-3-5-15(21)17(13)22)19(26)24-11-12-6-8-23-9-7-12/h3-9,14,16,18H,10-11H2,1-2H3,(H,24,26)/t14-,16-,18-/m0/s1
• InChIKey: KABFITDGLCDXAZ-ZVZYQTTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.918918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3418366
• LogD (pH = 7.4): 1.795228
• Log P: 1.8036307
• 摩尔折射率: 98.1042 cm^3
• 极化性: 37.776985 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: 1.88
• LOG S: -2.76
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5