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

• ChemBase编号: 553458
• 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)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)C)OC)NC(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C28H29FN2O4/c1-18-12-19(10-11-26(18)34-2)16-31-17-24(15-25(31)28(33)35-3)30-27(32)22-8-4-6-20(13-22)21-7-5-9-23(29)14-21/h4-14,24-25H,15-17H2,1-3H3,(H,30,32)/t24-,25+/m1/s1
• InChIKey: RASGZAWLVAJDEX-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[3-(3-fluorophenyl)benzamido]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[3-(3-fluorophenyl)benzamido]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(3'-fluoro-3-biphenylyl)carbonyl]amino}-1-(4-methoxy-3-methylbenzyl)-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): 4.3291926
• LogD (pH = 7.4): 4.712471
• Log P: 4.7203927
• 摩尔折射率: 132.6874 cm^3
• 极化性: 52.080246 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.46
• LOG S: -6.54
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6