rel-(3R,4S)-4-amino-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 808940
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: N1(C[C@H]([C@@H](C1)N)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)N)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H20N2O4/c21-18-10-22(9-16(18)19(23)24)20(25)26-11-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,16-18H,9-11,21H2,(H,23,24)/t16-,18-/m1/s1
• InChIKey: IRRZNNXALININJ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: rel-(3R,4S)-4-amino-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: rel-(3R,4S)-4-amino-1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidine-3-carboxylic acid
• 别名: TRANS-4-AMINO-1-FMOC-PYRROLIDINE-3-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 3.5199497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28539163
• LogD (pH = 7.4): -0.28485993
• Log P: -0.28300014
• 摩尔折射率: 95.3872 cm^3
• 极化性: 38.47532 Å^3
• 极化表面积: 92.86 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: 98%