methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-methoxybenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 678776
• 分子式: C21H22F2N2O4
• 平均质量: 404.4071864
• 单一同位素质量: 404.15476363
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)OC)C1)Cc1cc(c(cc1)F)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)F)F)NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H22F2N2O4/c1-28-16-6-4-14(5-7-16)20(26)24-15-10-19(21(27)29-2)25(12-15)11-13-3-8-17(22)18(23)9-13/h3-9,15,19H,10-12H2,1-2H3,(H,24,26)/t15-,19+/m1/s1
• InChIKey: WYMSMVQSDQSCTB-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-methoxybenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-methoxybenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(3,4-difluorobenzyl)-4-[(4-methoxybenzoyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.15182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6477823
• LogD (pH = 7.4): 2.7017152
• Log P: 2.702448
• 摩尔折射率: 102.7264 cm^3
• 极化性: 39.148125 Å^3
• 极化表面积: 67.87 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: 3.39
• LOG S: -4.36
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5