methyl (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-(1-hydroxynaphthalene-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 633666
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(c3c(cc2)cccc3)O)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C26H26N2O4/c1-32-26(31)23-14-19(15-28(23)20-12-17-7-2-3-8-18(17)13-20)27-25(30)22-11-10-16-6-4-5-9-21(16)24(22)29/h2-11,19-20,23,29H,12-15H2,1H3,(H,27,30)/t19-,23-/m0/s1
• InChIKey: RRABEFTXQUFPIG-CVDCTZTESA-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-(1-hydroxynaphthalene-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-(1-hydroxynaphthalene-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-hydroxy-2-naphthoyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 7.818336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.359216
• LogD (pH = 7.4): 4.1157756
• Log P: 4.1419315
• 摩尔折射率: 121.9963 cm^3
• 极化性: 48.121063 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 4.92
• LOG S: -5.84
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4