(2S)-2-(4-chlorobutanamido)(4,4,4-2H3)butanamide

• ChemBase编号: 160359
• 分子式: C8H15ClN2O2
• 平均质量: 206.6699
• 单一同位素质量: 206.08220541
• SMILES: N([C@H](C(=O)N)CC)C(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)N[C@H](C(=O)N)CC
• InChI: InChI=1S/C8H15ClN2O2/c1-2-6(8(10)13)11-7(12)4-3-5-9/h6H,2-5H2,1H3,(H2,10,13)(H,11,12)/t6-/m0/s1
• InChIKey: QBJNYRYTZPBHFT-LURJTMIESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(4-chlorobutanamido)(4,4,4-^2H₃)butanamide
• IUPAC传统名: (2S)-2-(4-chlorobutanamido)(4,4,4-^2H₃)butanamide
• 别名: N-[(1S)-1-(Aminocarbonyl)propyl]-4-chlorobutanamide-d3; (S)-N-[1-(Aminocarbonyl)propyl]-4-chlorobutanamide-d3; (S)-N-(1-Amino-1-oxobutan-2-yl)-4-chlorobutanamide-d3

登记号

• PubChem SID: 162254494
• PubChem CID: 71313326

理论计算性质

• Acid pKa: 11.830742
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.018732408
• LogD (pH = 7.4): 0.018718556
• Log P: 0.018732822
• 摩尔折射率: 50.4949 cm^3
• 极化性: 19.796711 Å^3
• 极化表面积: 72.19 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 - A618582

Labelled (S)-N-(1-Amino-1-oxobutan-2-yl)-4-chlorobutanamide (A618580). (S)-N-(1-Amino-1-oxobutan-2-yl)-4-chlorobutanamide is a related compound of Levetiracetam (L331500). Levetiracetam related compound A.