(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadec-4-en-6-one

• ChemBase编号: 73024
• 分子式: C15H22N2O
• 平均质量: 246.34798
• 单一同位素质量: 246.17321333
• SMILES: C1=CC(=O)N2[C@H](C1)[C@@H]1[C@@H]3[C@H](C2)CCCN3CCC1
• Canonical SMILES: O=C1C=CC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3
• InChI: InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1
• InChIKey: AAGFPTSOPGCENQ-JLNYLFASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadec-4-en-6-one; (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadec-4-en-6-one
• IUPAC传统名: (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadec-4-en-6-one; (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadec-4-en-6-one
• 别名: Sophocarpine; 13,14-Didehydromatridin-15-one; Sophocarpine

登记号

• CAS号: 6483-15-4
• PubChem SID: 162037944
• PubChem CID: 115269

理论计算性质

• Acid pKa: 17.835543
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.366152
• LogD (pH = 7.4): -1.3124717
• Log P: 1.0737509
• 摩尔折射率: 72.5418 cm^3
• 极化性: 27.934605 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: Free Base

详细说明

Selleck Chemicals - S2405

Research Area: Cardiovascular Disease
Biological Activity:
Sophocarpine is a human ether-à-go-go-related gene (HERG) inhibitor with an IC(50) of about 0.2 mM. Sophocarpine (SC) were examined on stably expressed HERG channels in human embryonic kidney (HEK293) cells using a whole-cell patch clamp technique, Western blot analysis and immunofluorescence experiments. Sophocarpine inhibited HERG channels in a concentration-dependent manner. Sophocarpine significantly accelerated channel inactivation, recovery from inactivation and onset of inactivation. In addition, it had no effect on channel activation and deactivation. Based on Western blot and immunofluorescence results, SC had no significant effect on the expression of HERG protein. [1][2]

参考文献

• Zhao XL et al. Biol Pharm Bull. 2008 Apr;31(4):627-32.