methyl (2S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(4-fluorophenyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 558655
• 分子式: C28H29FN2O5
• 平均质量: 492.5386632
• 单一同位素质量: 492.20605026
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(c3ccc(cc3)F)ccc2)C1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1OC)OC)NC(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C28H29FN2O5/c1-34-24-12-9-21(26(15-24)35-2)16-31-17-23(14-25(31)28(33)36-3)30-27(32)20-6-4-5-19(13-20)18-7-10-22(29)11-8-18/h4-13,15,23,25H,14,16-17H2,1-3H3,(H,30,32)/t23-,25+/m1/s1
• InChIKey: BFRSQERVJDIHQE-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(4-fluorophenyl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(4-fluorophenyl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2,4-dimethoxybenzyl)-4-{[(4'-fluoro-3-biphenylyl)carbonyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.153898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9072654
• LogD (pH = 7.4): 4.0471897
• Log P: 4.0493
• 摩尔折射率: 134.1094 cm^3
• 极化性: 52.83397 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.05
• LOG S: -5.91
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6