methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate

• ChemBase编号: 529944
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CCc1ccc(cc1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C23H27ClN2O3/c1-16-6-8-17(9-7-16)10-11-22(27)25-20-13-21(23(28)29-2)26(15-20)14-18-4-3-5-19(24)12-18/h3-9,12,20-21H,10-11,13-15H2,1-2H3,(H,25,27)/t20-,21+/m1/s1
• InChIKey: XMOUJFKKJUGTHO-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(3-chlorobenzyl)-4-{[3-(4-methylphenyl)propanoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.029781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9404085
• LogD (pH = 7.4): 4.114182
• Log P: 4.116915
• 摩尔折射率: 114.3288 cm^3
• 极化性: 44.733852 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 4.55
• LOG S: -5.38
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7