(1S,9aR)-1-{[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase编号: 825789
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(c2n(ccn2)C)n(C[C@H]2[C@@H]3N(CCC2)CCCC3)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H25N5/c1-20-11-7-18-16(20)17-19-8-12-22(17)13-14-5-4-10-21-9-3-2-6-15(14)21/h7-8,11-12,14-15H,2-6,9-10,13H2,1H3/t14-,15+/m0/s1
• InChIKey: QYBMXIYAPIEMJQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-[(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)methyl]octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5391905
• LogD (pH = 7.4): -0.57037944
• Log P: 2.02507
• 摩尔折射率: 108.8105 cm^3
• 极化性: 33.71543 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.68
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 3