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

• ChemBase编号: 577438
• 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)c2ccc(cc2)c2ccccc2)C1)Cc1ccc(cc1)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)OC)NC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H28N2O4/c1-32-24-14-8-19(9-15-24)17-29-18-23(16-25(29)27(31)33-2)28-26(30)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-15,23,25H,16-18H2,1-2H3,(H,28,30)/t23-,25+/m1/s1
• InChIKey: DWQNFVZBWDFFGK-NOZRDPDXSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.78
• LOG S: -5.53
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 127.4298 cm^3
• 极化性: 50.68215 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
• Acid pKa: 14.992604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7304435
• LogD (pH = 7.4): 4.0579877
• Log P: 4.0642695