(1s,3r,5R,7S)-3-[1-amino(2H4)ethyl]adamantan-1-ol

• ChemBase编号: 171282
• 分子式: C12H21NO
• 平均质量: 195.30124
• 单一同位素质量: 195.1623143
• SMILES: C1[C@]2(C[C@@H]3C[C@@]1(C[C@@H](C2)C3)O)C(N)C
• Canonical SMILES: CC([C@]12C[C@H]3C[C@H](C1)C[C@](C2)(C3)O)N
• InChI: InChI=1S/C12H21NO/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h8-10,14H,2-7,13H2,1H3/t8?,9-,10+,11+,12-
• InChIKey: JVWKHPHTJHFQAN-YIHPLGNESA-N

名称和登记号

名称

• IUPAC标准名: (1s,3r,5R,7S)-3-[1-amino(^2H₄)ethyl]adamantan-1-ol
• IUPAC传统名: (1s,3r,5R,7S)-3-[1-amino(^2H₄)ethyl]adamantan-1-ol
• 别名: 3-(1-Aminoethyl)tricyclo[3.3.1.13,7]decan-1-ol-d4; 1-(1-Aminoethyl)-3-hydroxyadamantane-d4; m-Hydroxyrimantadine-d4; 3-Hydroxy Rimantadine-d4

登记号

• PubChem SID: 164227192
• PubChem CID: 71749329

理论计算性质

• Acid pKa: 14.74406
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.1103952
• LogD (pH = 7.4): -1.4405411
• Log P: 0.90179855
• 摩尔折射率: 56.2042 cm^3
• 极化性: 22.79212 Å^3
• 极化表面积: 46.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H953377

A labelled metabolite of Rimantadine.

参考文献

• Manchand, P.S., et al.: J. Med. Chem., 33, 1992 (1990)
• Loh, A.C., et al.: Drug Metab. Dispos., 19, 381 (1990)