(1R,9aR)-1-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 663327
• 分子式: C20H39N3O2
• 平均质量: 353.54256
• 单一同位素质量: 353.3042275
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN(C1CCN(CC1)C)CCCOC)O
• Canonical SMILES: COCCCN(C1CCN(CC1)C)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H39N3O2/c1-21-14-8-18(9-15-21)23(13-6-16-25-2)17-20(24)10-5-12-22-11-4-3-7-19(20)22/h18-19,24H,3-17H2,1-2H3/t19-,20-/m1/s1
• InChIKey: HIPUKXJINWZYSC-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.837012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.4102564
• LogD (pH = 7.4): -3.0995796
• Log P: 0.8579688
• 摩尔折射率: 104.5725 cm^3
• 极化性: 41.27328 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.21
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7