methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(2-methylpropanamido)pyrrolidine-2-carboxylate

• ChemBase编号: 399827
• 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](NC(=O)C(C)C)C1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)C(C)C
• InChI: InChI=1S/C19H28N2O4/c1-5-25-17-9-7-6-8-14(17)11-21-12-15(20-18(22)13(2)3)10-16(21)19(23)24-4/h6-9,13,15-16H,5,10-12H2,1-4H3,(H,20,22)/t15-,16+/m1/s1
• InChIKey: MMMKADYVGJRYRN-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.497684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8942729
• LogD (pH = 7.4): 2.1585352
• Log P: 2.1631997
• 摩尔折射率: 95.5731 cm^3
• 极化性: 37.71974 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.12
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4