(2S)-2,3-dihydroxybutanedioic acid; 2,2-diphenyl-2-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 120230
• 分子式: C22H26N2O7
• 平均质量: 430.45104
• 单一同位素质量: 430.17400118
• SMILES: [C@H](C(C(=O)O)O)(C(=O)O)O.C(C(=O)N)(c1ccccc1)(c1ccccc1)C1CNCC1
• Canonical SMILES: NC(=O)C(c1ccccc1)(c1ccccc1)C1CNCC1.OC(=O)C([C@@H](C(=O)O)O)O
• InChI: InChI=1S/C18H20N2O.C4H6O6/c19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15;5-1(3(7)8)2(6)4(9)10/h1-10,16,20H,11-13H2,(H2,19,21);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2?/m.0/s1
• InChIKey: HRXFENQYWZZQMX-FWQMQHHGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2,3-dihydroxybutanedioic acid; 2,2-diphenyl-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: (2S)-2,3-dihydroxybutanedioic acid; 2,2-diphenyl-2-(pyrrolidin-3-yl)acetamide
• 别名: 2,2-diphenyl-2-(pyrrolidin-3-yl)acetamide (2S)-2,3-dihydroxysuccinate

登记号

• PubChem SID: 162214583
• PubChem CID: 52987866

理论计算性质

• Acid pKa: 16.296299
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.97751963
• LogD (pH = 7.4): -0.8098724
• Log P: 2.2618847
• 摩尔折射率: 83.9396 cm^3
• 极化性: 33.00117 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: L-(+)-tartarate