1,2-diethyl (4S)-4-chloro-5-[(4-chlorophenyl)sulfanyl]-1,2-diazinane-1,2-dicarboxylate

• ChemBase编号: 82828
• 分子式: C16H20Cl2N2O4S
• 平均质量: 407.312
• 单一同位素质量: 406.05208349
• SMILES: N1(N(C[C@@H](C(C1)Sc1ccc(cc1)Cl)Cl)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CC(Sc2ccc(cc2)Cl)[C@H](CN1C(=O)OCC)Cl
• InChI: InChI=1S/C16H20Cl2N2O4S/c1-3-23-15(21)19-9-13(18)14(10-20(19)16(22)24-4-2)25-12-7-5-11(17)6-8-12/h5-8,13-14H,3-4,9-10H2,1-2H3/t13-,14?/m0/s1
• InChIKey: LJASJZAFDBYIAN-LSLKUGRBSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-diethyl (4S)-4-chloro-5-[(4-chlorophenyl)sulfanyl]-1,2-diazinane-1,2-dicarboxylate
• IUPAC传统名: 1,2-diethyl (4S)-4-chloro-5-[(4-chlorophenyl)sulfanyl]-1,2-diazinane-1,2-dicarboxylate
• 别名: diethyl 4-chloro-5-[(4-chlorophenyl)thio]hexahydropyridazine-1,2-dicarboxylate

登记号

• MDL号: MFCD00179465
• PubChem SID: 162069947
• PubChem CID: 2779158

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.026434
• LogD (pH = 7.4): 4.026434
• Log P: 4.026434
• 摩尔折射率: 98.4676 cm^3
• 极化性: 38.696205 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true