(2S,4R)-4-{[(tert-butoxy)carbonyl]amino}-1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 79854
• 分子式: C25H28N2O6
• 平均质量: 452.49962
• 单一同位素质量: 452.19473663
• SMILES: N1(C(=O)OCC2c3c(cccc3)c3c2cccc3)C[C@@H](C[C@H]1C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CN([C@@H](C1)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H28N2O6/c1-25(2,3)33-23(30)26-15-12-21(22(28)29)27(13-15)24(31)32-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-21H,12-14H2,1-3H3,(H,26,30)(H,28,29)/t15-,21+/m1/s1
• InChIKey: FJEXPICLVWOJSE-VFNWGFHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(tert-butoxy)carbonyl]amino}-1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-[(tert-butoxycarbonyl)amino]-1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid, 4-BOC, N1-FMOC protected

登记号

• MDL号: MFCD01860707
• PubChem SID: 162044617
• PubChem CID: 44118846

理论计算性质

• Acid pKa: 3.774803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8289657
• LogD (pH = 7.4): 0.28172767
• Log P: 3.5555007
• 摩尔折射率: 120.1146 cm^3
• 极化性: 48.07006 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant