methyl (2S,4S)-4-acetamido-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 839517
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)C)Cc1cc(ccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C)NC(=O)C
• InChI: InChI=1S/C16H22N2O3/c1-11-5-4-6-13(7-11)9-18-10-14(17-12(2)19)8-15(18)16(20)21-3/h4-7,14-15H,8-10H2,1-3H3,(H,17,19)/t14-,15-/m0/s1
• InChIKey: OYFUCJGOFAUXSC-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-acetamido-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-acetamido-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-(acetylamino)-1-(3-methylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.7343855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43052024
• LogD (pH = 7.4): 1.2055584
• Log P: 1.2339623
• 摩尔折射率: 80.2011 cm^3
• 极化性: 31.438488 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.01
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4