(1R,9aR)-1-[({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 771708
• 分子式: C18H34N2O2
• 平均质量: 310.47476
• 单一同位素质量: 310.26202834
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN(CC1(CO)CCCC1)C)O
• Canonical SMILES: OCC1(CCCC1)CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C18H34N2O2/c1-19(13-17(15-21)8-3-4-9-17)14-18(22)10-6-12-20-11-5-2-7-16(18)20/h16,21-22H,2-15H2,1H3/t16-,18-/m1/s1
• InChIKey: FJAIUVFBEMKQOR-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-[({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)methyl]-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[{[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.807488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.028349
• LogD (pH = 7.4): -1.4354676
• Log P: 1.5851227
• 摩尔折射率: 90.5293 cm^3
• 极化性: 35.987865 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -2.8
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5