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

• ChemBase编号: 394239
• 分子式: C28H29FN2O4
• 平均质量: 476.5392632
• 单一同位素质量: 476.21113564
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(c3cc(F)ccc3)ccc2)C1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C28H29FN2O4/c1-3-35-26-13-5-4-8-22(26)17-31-18-24(16-25(31)28(33)34-2)30-27(32)21-11-6-9-19(14-21)20-10-7-12-23(29)15-20/h4-15,24-25H,3,16-18H2,1-2H3,(H,30,32)/t24-,25+/m1/s1
• InChIKey: QYQQVFBGPCCYKX-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.139099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.330343
• LogD (pH = 7.4): 4.5599046
• Log P: 4.5637794
• 摩尔折射率: 132.3948 cm^3
• 极化性: 52.156673 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 5.49
• LOG S: -6.67
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6