methyl (2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-phenylbenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 407270
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)c2ccccc2)C1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(OC)cc(c1)OC)NC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H30N2O5/c1-33-24-13-19(14-25(16-24)34-2)17-30-18-23(15-26(30)28(32)35-3)29-27(31)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-14,16,23,26H,15,17-18H2,1-3H3,(H,29,31)/t23-,26+/m1/s1
• InChIKey: KFWUNXHKGYSJSW-BVAGGSTKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-phenylbenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-phenylbenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(4-biphenylylcarbonyl)amino]-1-(3,5-dimethoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.992604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7173934
• LogD (pH = 7.4): 3.9036226
• Log P: 3.906598
• 摩尔折射率: 133.893 cm^3
• 极化性: 53.187218 Å^3
• 极化表面积: 77.1 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: 6
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.59
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6