(1R,9aR)-1-({[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 342754
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1(c(ncc1)CC)CCCNC[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: CCc1nccn1CCCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H32N4O/c1-2-17-20-10-14-22(17)13-6-9-19-15-18(23)8-5-12-21-11-4-3-7-16(18)21/h10,14,16,19,23H,2-9,11-13,15H2,1H3/t16-,18-/m1/s1
• InChIKey: QCHMACNJCSOGNC-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({[3-(2-ethylimidazol-1-yl)propyl]amino}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.841312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.497074
• LogD (pH = 7.4): -2.422842
• Log P: 1.2256178
• 摩尔折射率: 93.7913 cm^3
• 极化性: 36.82292 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.09
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7