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

• ChemBase编号: 678634
• 分子式: C15H26N2O
• 平均质量: 250.37974
• 单一同位素质量: 250.20451346
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CNC(C#C)(C)C)O
• Canonical SMILES: C#CC(NC[C@]1(O)CCCN2[C@@H]1CCCC2)(C)C
• InChI: InChI=1S/C15H26N2O/c1-4-14(2,3)16-12-15(18)9-7-11-17-10-6-5-8-13(15)17/h1,13,16,18H,5-12H2,2-3H3/t13-,15-/m1/s1
• InChIKey: ANZCRTKSILYNSG-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.836944
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.6646216
• LogD (pH = 7.4): -1.032128
• Log P: 1.3603653
• 摩尔折射率: 74.555 cm^3
• 极化性: 29.48115 Å^3
• 极化表面积: 35.5 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: 2
• Log P: 2.03
• LOG S: -1.75
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4