methyl (3S)-3-({[(tert-butoxy)carbonyl]amino}methyl)-5-methylhexanoate

• ChemBase编号: 163212
• 分子式: C14H27NO4
• 平均质量: 273.36848
• 单一同位素质量: 273.19400835
• SMILES: C(C[C@@H](CC(=O)OC)CNC(=O)OC(C)(C)C)(C)C
• Canonical SMILES: COC(=O)C[C@H](CC(C)C)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H27NO4/c1-10(2)7-11(8-12(16)18-6)9-15-13(17)19-14(3,4)5/h10-11H,7-9H2,1-6H3,(H,15,17)/t11-/m0/s1
• InChIKey: KSQFUUDWGCXJPV-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-3-({[(tert-butoxy)carbonyl]amino}methyl)-5-methylhexanoate
• IUPAC传统名: methyl (3S)-3-{[(tert-butoxycarbonyl)amino]methyl}-5-methylhexanoate
• 别名: (3S)-3-[[[(1,1-Dimethylethoxy)carbonyl]amino]methyl]-5-methyl-hexanoic Acid Methyl Ester; (S)-N-tert-Butoxycarbonyl Pregabalin Methyl Ester

登记号

• CAS号: 1246816-46-5
• PubChem SID: 162257347
• PubChem CID: 71314349

理论计算性质

• Acid pKa: 15.700765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5573192
• LogD (pH = 7.4): 2.5573192
• Log P: 2.5573192
• 摩尔折射率: 73.3221 cm^3
• 极化性: 29.205675 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - B690385

Protected Pregabalin intermediate.