methyl (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate

• ChemBase编号: 649804
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CCc1ccc(cc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C25H30N2O3/c1-17-7-9-18(10-8-17)11-12-24(28)26-21-15-23(25(29)30-2)27(16-21)22-13-19-5-3-4-6-20(19)14-22/h3-10,21-23H,11-16H2,1-2H3,(H,26,28)/t21-,23-/m0/s1
• InChIKey: AIRVDYNPXZTJPL-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[3-(4-methylphenyl)propanoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.760925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7372055
• LogD (pH = 7.4): 3.83234
• Log P: 3.9011877
• 摩尔折射率: 117.2588 cm^3
• 极化性: 45.67263 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6