N-[(1s,3s,5R,7S)-3-methyladamantan-1-yl]acetamide

• ChemBase编号: 159101
• 分子式: C13H21NO
• 平均质量: 207.31194
• 单一同位素质量: 207.1623143
• SMILES: [C@]12(C[C@H]3C[C@@H](C1)C[C@@](C2)(C3)NC(=O)C)C
• Canonical SMILES: CC(=O)N[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)C
• InChI: InChI=1S/C13H21NO/c1-9(15)14-13-6-10-3-11(7-13)5-12(2,4-10)8-13/h10-11H,3-8H2,1-2H3,(H,14,15)/t10-,11+,12-,13-
• InChIKey: SANVSQCVSVDXSG-WNGYAQOMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1s,3s,5R,7S)-3-methyladamantan-1-yl]acetamide
• IUPAC传统名: N-[(1s,3s,5R,7S)-3-methyladamantan-1-yl]acetamide
• 别名: N-(3-Methyltricyclo[3.3.1.13,7]dec-1-yl)acetamide; N-(3-Methyl-1-adamantyl)acetamide; 1-Acetamido-3-methyladamantane; 1-Methyl-3-acetamidoadamantane; NSC 179381; N-Acetyl Demethyl Memantine

登记号

• CAS号: 778-09-6
• PubChem SID: 162253236
• PubChem CID: 24807220

理论计算性质

• Acid pKa: 16.003489
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.5848384
• LogD (pH = 7.4): 1.5848413
• Log P: 1.5848413
• 摩尔折射率: 59.4545 cm^3
• 极化性: 23.693762 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol

详细说明

Toronto Research Chemicals - A173510

An analogue of Adamantane.

参考文献

• Henkel, J., et al.: J. Med. Chem., 25, 51 (1982)