methyl (2S,4S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-propanamidopyrrolidine-2-carboxylate

• ChemBase编号: 429967
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CC)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c(c1C)C)OC)NC(=O)CC
• InChI: InChI=1S/C19H28N2O4/c1-6-18(22)20-15-9-16(19(23)25-5)21(11-15)10-14-7-8-17(24-4)13(3)12(14)2/h7-8,15-16H,6,9-11H2,1-5H3,(H,20,22)/t15-,16-/m0/s1
• InChIKey: USTZURLFQHWPDB-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-propanamidopyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-propanamidopyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(4-methoxy-2,3-dimethylbenzyl)-4-(propionylamino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.459669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6323632
• LogD (pH = 7.4): 2.2712464
• Log P: 2.2902482
• 摩尔折射率: 96.3324 cm^3
• 极化性: 37.56868 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: 2.59
• LOG S: -2.81
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4