(2R,4S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 290640
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: O=C([C@@H]1N(C(=O)OCC2c3c(c4c2cccc4)cccc3)CC[C@H](O)C1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO5/c23-13-9-10-22(19(11-13)20(24)25)21(26)27-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18-19,23H,9-12H2,(H,24,25)/t13-,19+/m0/s1
• InChIKey: CJGSLUBWMLBOFZ-ORAYPTAESA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R,4S)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-4-hydroxypiperidine-2-carboxylic acid

登记号

• CAS号: 917099-02-6
• PubChem SID: 180676171
• PubChem CID: 17040139

理论计算性质

• Acid pKa: 3.7168407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44770843
• LogD (pH = 7.4): -1.0683652
• Log P: 2.2302449
• 摩尔折射率: 98.4495 cm^3
• 极化性: 39.41251 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%