methyl (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-methylpropanamido)pyrrolidine-2-carboxylate

• ChemBase编号: 446763
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C(C)C)C1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(C)c(cc1C)OC)NC(=O)C(C)C
• InChI: InChI=1S/C20H30N2O4/c1-12(2)19(23)21-16-9-17(20(24)26-6)22(11-16)10-15-7-14(4)18(25-5)8-13(15)3/h7-8,12,16-17H,9-11H2,1-6H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: LVRAYVXDJKVFJU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-methylpropanamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-methylpropanamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-(isobutyrylamino)-1-(4-methoxy-2,5-dimethylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.45348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2176325
• LogD (pH = 7.4): 2.8164513
• Log P: 2.8332345
• 摩尔折射率: 100.9069 cm^3
• 极化性: 39.40689 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.4
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4