methyl (2S,4R)-4-acetamido-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 840597
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)C)Cc1ccc(cc1)C(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(C)C)NC(=O)C
• InChI: InChI=1S/C18H26N2O3/c1-12(2)15-7-5-14(6-8-15)10-20-11-16(19-13(3)21)9-17(20)18(22)23-4/h5-8,12,16-17H,9-11H2,1-4H3,(H,19,21)/t16-,17+/m1/s1
• InChIKey: SVYPTHWREDDOPS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-acetamido-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-acetamido-1-[(4-isopropylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-(acetylamino)-1-(4-isopropylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.50345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.265783
• LogD (pH = 7.4): 1.9441391
• Log P: 1.9655501
• 摩尔折射率: 89.3507 cm^3
• 极化性: 35.116398 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4