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

• ChemBase编号: 362666
• 分子式: C26H24F2N2O3
• 平均质量: 450.4771664
• 单一同位素质量: 450.17549908
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(c3cc(F)ccc3)ccc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)F)NC(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C26H24F2N2O3/c1-33-26(32)24-14-23(16-30(24)15-17-8-10-21(27)11-9-17)29-25(31)20-6-2-4-18(12-20)19-5-3-7-22(28)13-19/h2-13,23-24H,14-16H2,1H3,(H,29,31)/t23-,24+/m1/s1
• InChIKey: SYTUIAHCMCDCAS-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.19
• LOG S: -6.42
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.3196836
• LogD (pH = 7.4): 4.504399
• Log P: 4.5073447
• 摩尔折射率: 121.3994 cm^3
• 极化性: 47.455822 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.139099
• 质子受体: 3