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

• ChemBase编号: 427675
• 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)c2c(c3ccccc3)cccc2)C1)CCCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCCc1ccccc1)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C28H30N2O3/c1-33-28(32)26-19-23(20-30(26)18-10-13-21-11-4-2-5-12-21)29-27(31)25-17-9-8-16-24(25)22-14-6-3-7-15-22/h2-9,11-12,14-17,23,26H,10,13,18-20H2,1H3,(H,29,31)/t23-,26+/m1/s1
• InChIKey: VJHAENPPSHAGRT-BVAGGSTKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.546244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8638299
• LogD (pH = 7.4): 4.897019
• Log P: 4.9551706
• 摩尔折射率: 130.3226 cm^3
• 极化性: 51.806015 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: 5.03
• LOG S: -6.55
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8