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

• ChemBase编号: 645487
• 分子式: C20H22F2N2O4
• 平均质量: 392.3964864
• 单一同位素质量: 392.15476363
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1oc(cc1)C)c1c(c(F)ccc1)F)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1F)F)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C20H22F2N2O4/c1-11-7-8-12(28-11)10-23-19(25)14-9-16(20(26)27-3)24(2)18(14)13-5-4-6-15(21)17(13)22/h4-8,14,16,18H,9-10H2,1-3H3,(H,23,25)/t14-,16-,18-/m0/s1
• InChIKey: CCCBJTSCTUKFNH-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-{[(5-methylfuran-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-{[(5-methylfuran-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-1-methyl-4-({[(5-methyl-2-furyl)methyl]amino}carbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.386289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9570141
• LogD (pH = 7.4): 2.275083
• Log P: 2.2811112
• 摩尔折射率: 97.8017 cm^3
• 极化性: 37.35611 Å^3
• 极化表面积: 71.78 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: 3.05
• LOG S: -3.42
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5