tetrabutylazanium (2S,3S)-3-{[(benzyloxy)carbonyl]amino}-2-methyl-4-oxoazetidine-1-sulfonate

• ChemBase编号: 161698
• 分子式: C28H49N3O6S
• 平均质量: 555.77016
• 单一同位素质量: 555.3342073
• SMILES: C1(=O)[C@H]([C@@H](N1S(=O)(=O)[O-])C)NC(=O)OCc1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Canonical SMILES: C[C@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.C12H14N2O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8-10(11(15)14(8)21(17,18)19)13-12(16)20-7-9-5-3-2-4-6-9/h5-16H2,1-4H3;2-6,8,10H,7H2,1H3,(H,13,16)(H,17,18,19)/q+1;/p-1/t;8-,10-/m.0/s1
• InChIKey: OXRIILANARZVDB-CGUPRBNSSA-M

名称和登记号

名称

• IUPAC标准名: tetrabutylazanium (2S,3S)-3-{[(benzyloxy)carbonyl]amino}-2-methyl-4-oxoazetidine-1-sulfonate
• IUPAC传统名: tetrabutylammonium (2S,3S)-3-{[(benzyloxy)carbonyl]amino}-2-methyl-4-oxoazetidine-1-sulfonate
• 别名: (2S,3S)-2-Methyl-4-oxo-3-[[(phenylmethoxy)carbonyl]amino]-1-azetidinesulfonate N,N,N-Tributyl-1-butanaminium; trans-2-Methyl-4-oxo-3-[[(phenylmethoxy)carbonyl]amino]-1-azetidinesulfonic Acid N,N,N-Tributyl-1-Butanaminium; (2S,3S)-3-Benzyloxycarbonylamino-2-methyl-4-oxo-1-azetidinesulfonic Acid Tetrabutylammonium Salt

登记号

• CAS号: 80082-62-8
• PubChem SID: 162255833
• PubChem CID: 13631608

理论计算性质

• Acid pKa: -1.4615588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8850437
• LogD (pH = 7.4): -1.8850564
• Log P: 0.4913438
• 摩尔折射率: 69.8819 cm^3
• 极化性: 28.472092 Å^3
• 极化表面积: 115.84 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false