benzyl 1-[(2S)-2-{[(benzyloxy)carbonyl]amino}-6-(trifluoroacetamido)hexanoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 297262
• 分子式: C28H32F3N3O6
• 平均质量: 563.5653896
• 单一同位素质量: 563.22432042
• SMILES: c1ccc(cc1)COC(=O)C1CCCN1C(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)N1CCCC1C(=O)OCc1ccccc1)CCCCNC(=O)C(F)(F)F)OCc1ccccc1
• InChI: InChI=1S/C28H32F3N3O6/c29-28(30,31)26(37)32-16-8-7-14-22(33-27(38)40-19-21-12-5-2-6-13-21)24(35)34-17-9-15-23(34)25(36)39-18-20-10-3-1-4-11-20/h1-6,10-13,22-23H,7-9,14-19H2,(H,32,37)(H,33,38)/t22-,23?/m0/s1
• InChIKey: BWJDOHAQVMSNMG-NQCNTLBGSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 1-[(2S)-2-{[(benzyloxy)carbonyl]amino}-6-(trifluoroacetamido)hexanoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: benzyl 1-[(2S)-2-{[(benzyloxy)carbonyl]amino}-6-(trifluoroacetamido)hexanoyl]pyrrolidine-2-carboxylate
• 别名: N2-Phenylmethoxycarbonyl-N6-(2,2,2-trifluoroacetyl)-L-lysyl-L-proline phenylmethyl ester; (S)-Benzyl 1-[(S)-2-benzyloxycarbonylamino-6-(2,2,2-trifluoroacetamido)hexanoyl]pyrrolidine-2-carboxylate

登记号

• CAS号: 114753-64-9
• MDL号: MFCD22380709
• PubChem SID: 180682793
• PubChem CID: 73995171

理论计算性质

• Acid pKa: 6.589017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9796906
• LogD (pH = 7.4): 3.3763344
• Log P: 4.009688
• 摩尔折射率: 138.3117 cm^3
• 极化性: 53.07982 Å^3
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 95%