methyl (2S,4R)-1-[(3-methoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 335424
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccccc3)cccc2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)OC)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C27H28N2O4/c1-32-22-12-8-9-19(15-22)17-29-18-21(16-25(29)27(31)33-2)28-26(30)24-14-7-6-13-23(24)20-10-4-3-5-11-20/h3-15,21,25H,16-18H2,1-2H3,(H,28,30)/t21-,25+/m1/s1
• InChIKey: CUEINLJAVSSGFH-BWKNWUBXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(3-methoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(3-methoxyphenyl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(2-biphenylylcarbonyl)amino]-1-(3-methoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.546241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.673776
• LogD (pH = 7.4): 4.0563693
• Log P: 4.0642695
• 摩尔折射率: 127.4298 cm^3
• 极化性: 50.686016 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: 4.22
• LOG S: -5.4
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6