3-({[(2R)-2-amino-2-carboxyethyl]disulfanyl}methyl)-2,2,5,5-tetramethyl-1-oxo-4-phenyl-2,5-dihydro-1H-1$l^{5}-pyrrol-1-ylium

• ChemBase编号: 6068
• 分子式: C18H25N2O3S2+
• 平均质量: 381.5327
• 单一同位素质量: 381.13065967
• SMILES: O=C([C@@H](N)CSSCC1=C(C([N+](=O)C1(C)C)(C)C)c1ccccc1)O
• Canonical SMILES: N[C@H](C(=O)O)CSSCC1=C(c2ccccc2)C([N+](=O)C1(C)C)(C)C
• InChI: InChI=1S/C18H24N2O3S2/c1-17(2)13(10-24-25-11-14(19)16(21)22)15(18(3,4)20(17)23)12-8-6-5-7-9-12/h5-9,14H,10-11,19H2,1-4H3/p+1/t14-/m0/s1
• InChIKey: QYUQBTDVKOREGR-AWEZNQCLSA-O

名称和登记号

名称

• IUPAC标准名: 3-({[(2R)-2-amino-2-carboxyethyl]disulfanyl}methyl)-2,2,5,5-tetramethyl-1-oxo-4-phenyl-2,5-dihydro-1H-1$l^{5}-pyrrol-1-ylium
• IUPAC传统名: 3-({[(2R)-2-amino-2-carboxyethyl]disulfanyl}methyl)-2,2,5,5-tetramethyl-1-oxo-4-phenyl-1H-1$l^{5}-pyrrol-1-ylium
• 别名: 3-{[(2,2,5,5-TETRAMETHYL-1-OXO-4-PHENYL-2,5-DIHYDRO-1H-PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE

登记号

• PubChem SID: 99444927; 160969493
• PubChem CID: 46937154

理论计算性质

JChem

• Acid pKa: 1.7691165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3654193
• LogD (pH = 7.4): 0.3562957
• Log P: 0.36535552
• 摩尔折射率: 104.954 cm^3
• 极化性: 41.13825 Å^3
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.86
• LOG S: -5.32
• 溶解度: 2.01e-03 g/l

详细说明

DrugBank - DB08456

Drug information: experimental