[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(1H-imidazol-4-yl)ethyl]amine

• ChemBase编号: 726892
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: N12[C@@H]([C@H](CNCCc3nc[nH]c3)CCC1)CCCC2
• Canonical SMILES: N(C[C@@H]1CCCN2[C@@H]1CCCC2)CCc1c[nH]cn1
• InChI: InChI=1S/C15H26N4/c1-2-8-19-9-3-4-13(15(19)5-1)10-16-7-6-14-11-17-12-18-14/h11-13,15-16H,1-10H2,(H,17,18)/t13-,15+/m0/s1
• InChIKey: QYPAGXVZHQFHEQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(1H-imidazol-4-yl)ethyl]amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(1H-imidazol-4-yl)ethyl]amine
• 别名: 2-(1H-imidazol-4-yl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.453954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -5.0434146
• LogD (pH = 7.4): -2.209395
• Log P: 1.170706
• 摩尔折射率: 78.4205 cm^3
• 极化性: 30.767057 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.6
• LOG S: -0.62
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5