(1S)-2,3-dihydro(1,2,2-2H3)-1H-inden-1-amine

• ChemBase编号: 160209
• 分子式: C9H11N
• 平均质量: 133.19034
• 单一同位素质量: 133.08914936
• SMILES: c1ccc2c(c1)CC[C@@H]2N
• Canonical SMILES: N[C@H]1CCc2c1cccc2
• InChI: InChI=1S/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2/t9-/m0/s1
• InChIKey: XJEVHMGJSYVQBQ-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (1S)-2,3-dihydro(1,2,2-^2H₃)-1H-inden-1-amine
• IUPAC传统名: (1S)-(1,2,2-^2H₃)-3H-inden-1-amine
• 别名: (1S)-2,3-Dihydro-1H-inden-1-amine-d3; (S)-(+)-1-Indanamine-d3; (S)-1-Aminoindan-d3; (S)-1-Indanylamine-d3; (S)-2,3-Dihydro-1-Indenamine-d3; (S)-2,3-Dihydro-1H-inden-1-amine-d3; S-(+)-1-Aminoindane-d3; [(1S)-2,3-Dihydro-1H-inden-1-yl]amine-d3; (S)-1-Aminoindane-d3

登记号

• PubChem SID: 162254344
• PubChem CID: 71313282

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.3644532
• LogD (pH = 7.4): -0.62883526
• Log P: 1.6432385
• 摩尔折射率: 42.1122 cm^3
• 极化性: 16.615744 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A611718

The labelled analogue of (S)-1-Aminoindane, the S-enantiomer of 1-Aminoindane; the metabolite of the monoamine oxidase-B inhibitor Rasagiline (R126000).

参考文献

• Glezer, S. et al.: Eur. J. Pharmacol., 472, 173 (2003)