(1R,9S)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one

• ChemBase编号: 72934
• 分子式: C11H14N2O
• 平均质量: 190.24166
• 单一同位素质量: 190.11061308
• SMILES: c12n(c(=O)ccc1)C[C@H]1CNC[C@@H]2C1
• Canonical SMILES: O=c1cccc2n1C[C@H]1CNC[C@@H]2C1
• InChI: InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1
• InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one; (1S,9R)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: cytisine; (1S,9R)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: Baphitoxine; Sophorine; Cytisine; (1R,5S)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one

登记号

• CAS号: 485-35-8
• PubChem SID: 162037854
• PubChem CID: 10235

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.4873016
• LogD (pH = 7.4): -2.6434913
• Log P: -0.2798536
• 摩尔折射率: 56.9283 cm^3
• 极化性: 21.054716 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: Free Base
• 分类: Genuine Natural Compounds

详细说明

Selleck Chemicals - S2287

Research Area: Neurological Disease
Biological Activity:
Cytisine is a nicotinic acetylcholine receptor agonist, and as a pharmaceutical preparation it is available for the treatment of nicotinism. It is a pyridine-like alkaloid that can be toxic in high doses. Pharmacologically it exhibits similar effects to nicotine due to structural similarity of the two molecules. In large doses it can interfere with respiration and become fatal.[1]

参考文献

• http://en.wikipedia.org/wiki/Cytisine