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

• ChemBase编号: 493545
• 分子式: C26H25ClN2O3
• 平均质量: 448.9413
• 单一同位素质量: 448.15537035
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccccc3)cccc2)C1)Cc1c(Cl)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C26H25ClN2O3/c1-32-26(31)24-15-20(17-29(24)16-19-11-5-8-14-23(19)27)28-25(30)22-13-7-6-12-21(22)18-9-3-2-4-10-18/h2-14,20,24H,15-17H2,1H3,(H,28,30)/t20-,24+/m1/s1
• InChIKey: HUSAFLCZNAOWNZ-YKSBVNFPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.546241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6589165
• LogD (pH = 7.4): 4.8234277
• Log P: 4.8259854
• 摩尔折射率: 125.7714 cm^3
• 极化性: 50.0235 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: 5.01
• LOG S: -5.95
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6