(2S,4R)-4-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-(2H3)methylpyrrolidine-2-carboxamide hydrochloride

• ChemBase编号: 172306
• 分子式: C17H33ClN2O6S
• 平均质量: 428.97172
• 单一同位素质量: 428.17478547
• SMILES: [C@@H]([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)SC)O)O)O)([C@@H](O)C)NC(=O)[C@@H]1C[C@@H](CN1C)CC.Cl
• Canonical SMILES: CC[C@@H]1CN([C@@H](C1)C(=O)N[C@H]([C@H]1O[C@H](SC)[C@@H]([C@@H]([C@H]1O)O)O)[C@@H](O)C)C.Cl
• InChI: InChI=1S/C17H32N2O6S.ClH/c1-5-9-6-10(19(3)7-9)16(24)18-11(8(2)20)15-13(22)12(21)14(23)17(25-15)26-4;/h8-15,17,20-23H,5-7H2,1-4H3,(H,18,24);1H/t8?,9-,10+,11?,12+,13-,14-,15-,17-;/m1./s1
• InChIKey: MGUWHIXJDICIPX-DBZVBQDQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-(^2H₃)methylpyrrolidine-2-carboxamide hydrochloride
• IUPAC传统名: (2S,4R)-4-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-(^2H₃)methylpyrrolidine-2-carboxamide hydrochloride
• 别名: (2S-trans)-Methyl 6,8-Dideoxy-6-[[(4-ethyl-1-(methyl-d3)-2-pyrrolidinyl)carbonyl]amino]-1-thio-D-erythro-α-D-galactooctopyranoside MonoHydrochloride; trans-4'-Ethyllincomycin-d3 Hydrochloride; Lincomycin B-d3 Hydrochloride

登记号

• PubChem SID: 164228216
• PubChem CID: 71749791

理论计算性质

• Acid pKa: 12.355208
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -3.142518
• LogD (pH = 7.4): -1.3906288
• Log P: -0.7614229
• 摩尔折射率: 98.0653 cm^3
• 极化性: 39.661934 Å^3
• 极化表面积: 122.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - L466227

Labelled Lincomycin (L466200) analog.

参考文献

• Argoudelis, A.D., et al.: Biochemistry, 4, 698 (1965)
• Magerlein, B.J., et al.: Antimicrob. Agents Chemother., 1966, 727 (1965)