(1S,9aR)-1-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-octahydro-1H-quinolizine

• ChemBase编号: 755243
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(on1)CC[C@H]1[C@@H]2N(CCC1)CCCC2)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H25N5O/c1-13-7-9-15(21-20-13)18-19-17(24-22-18)10-8-14-5-4-12-23-11-3-2-6-16(14)23/h7,9,14,16H,2-6,8,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: CISFXXHVNCOJRI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{2-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.87460625
• LogD (pH = 7.4): 0.6371011
• Log P: 2.5403593
• 摩尔折射率: 105.0894 cm^3
• 极化性: 35.96088 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.24
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4