methyl (2S,4R)-1-[(2-methylphenyl)methyl]-4-(4-phenylbenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 369586
• 分子式: C27H28N2O3
• 平均质量: 428.52282
• 单一同位素质量: 428.20999277
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)c2ccccc2)C1)Cc1c(C)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C)NC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H28N2O3/c1-19-8-6-7-11-23(19)17-29-18-24(16-25(29)27(31)32-2)28-26(30)22-14-12-21(13-15-22)20-9-4-3-5-10-20/h3-15,24-25H,16-18H2,1-2H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: OHXXGCUTRNDFSQ-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2-methylphenyl)methyl]-4-(4-phenylbenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2-methylphenyl)methyl]-4-(4-phenylbenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(4-biphenylylcarbonyl)amino]-1-(2-methylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.992604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9802907
• LogD (pH = 7.4): 4.7104154
• Log P: 4.735362
• 摩尔折射率: 126.0078 cm^3
• 极化性: 49.952602 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.31
• LOG S: -5.92
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6