ethyl 4-[(2R)-2-[bis(2H3)methylamino]-3-methoxy-3-oxopropyl]-2-[(ethoxycarbonyl)sulfanyl]-1H-imidazole-1-carboxylate

• ChemBase编号: 168287
• 分子式: C15H23N3O6S
• 平均质量: 373.42462
• 单一同位素质量: 373.13075647
• SMILES: c1(n(cc(n1)C[C@@H](N(C)C)C(=O)OC)C(=O)OCC)SC(=O)OCC
• Canonical SMILES: CCOC(=O)n1cc(nc1SC(=O)OCC)C[C@H](C(=O)OC)N(C)C
• InChI: InChI=1S/C15H23N3O6S/c1-6-23-14(20)18-9-10(8-11(17(3)4)12(19)22-5)16-13(18)25-15(21)24-7-2/h9,11H,6-8H2,1-5H3/t11-/m1/s1
• InChIKey: UBOPOYZHEHKAKR-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2R)-2-[bis(^2H₃)methylamino]-3-methoxy-3-oxopropyl]-2-[(ethoxycarbonyl)sulfanyl]-1H-imidazole-1-carboxylate
• IUPAC传统名: ethyl 4-[(2R)-2-[bis(^2H₃)methylamino]-3-methoxy-3-oxopropyl]-2-[(ethoxycarbonyl)sulfanyl]imidazole-1-carboxylate
• 别名: 1-(Ethoxycarbonyl)-2-[(ethoxycarbonyl)thio]-N,N-dimethyl-L-histidine-d6 Methyl Ester; N(Im)-Ethoxycarbonyl-S-ethoxycarbonyl N-Desmethyl L-Ergothioneine-d6 Methyl Ester

登记号

• PubChem SID: 162262419
• PubChem CID: 71316498

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3812962
• LogD (pH = 7.4): 1.9721942
• Log P: 1.9885637
• 摩尔折射率: 91.3954 cm^3
• 极化性: 36.273636 Å^3
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Dark Brown Oil

详细说明

Toronto Research Chemicals - E890372

Intermediate in the production of labelled L-Ergothioneine