(1S,2S,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane

• ChemBase编号: 4458
• 分子式: C15H26N2
• 平均质量: 234.38034
• 单一同位素质量: 234.20959884
• SMILES: N12[C@H]([C@H]3C[C@H]([C@H]4N(C3)CCCC4)C1)CCCC2
• Canonical SMILES: C1CC[C@@H]2N(C1)C[C@@H]1C[C@H]2CN2[C@H]1CCCC2
• InChI: InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15-/m0/s1
• InChIKey: SLRCCWJSBJZJBV-AJNGGQMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane
• IUPAC传统名: (1S,2S,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane
• 别名: lupinidine; Pachycarpine; d-Sparteine; Esparteina; Genisteine; Sparteinum; Sparteinum sulfuricum; (-)-sparteine; Sparteine

登记号

• CAS号: 90-39-1
• PubChem SID: 99443273; 160967890
• PubChem CID: 168213; 46937024

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.3671618
• LogD (pH = 7.4): -0.38936847
• Log P: 2.0278275
• 摩尔折射率: 71.823 cm^3
• 极化性: 28.518066 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.98
• LOG S: -2.4
• 溶解度: 9.31e-01 g/l

分子性质

理化性质

• 溶解度: 3.04 mg/mL at 22 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]

详细说明

DrugBank - DB06727

• Drug Groups: experimental
• Description: Sparteine is a class 1a antiarrhythmic agent; a sodium channel blocker. It is an alkaloid and can be extracted from scotch broom. It is the predominant alkaloid in Lupinus mutabilis, and is thought to chelate the bivalents calcium and magnesium. It is not FDA approved for human use as an antiarrhythmic agent, and it is not included in the Vaughn Williams classification of antiarrhythmic drugs.
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia