methyl (2S,4R)-4-(4-phenylbenzamido)-1-(3-phenylpropyl)pyrrolidine-2-carboxylate

• ChemBase编号: 580340
• 分子式: C28H30N2O3
• 平均质量: 442.5494
• 单一同位素质量: 442.22564283
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)c2ccccc2)C1)CCCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCCc1ccccc1)NC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H30N2O3/c1-33-28(32)26-19-25(20-30(26)18-8-11-21-9-4-2-5-10-21)29-27(31)24-16-14-23(15-17-24)22-12-6-3-7-13-22/h2-7,9-10,12-17,25-26H,8,11,18-20H2,1H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: DEMQSSVBWKJJRX-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.992607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9671128
• LogD (pH = 7.4): 4.909774
• Log P: 4.9551706
• 摩尔折射率: 130.3226 cm^3
• 极化性: 51.80214 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.59
• LOG S: -6.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8