(1R,9aR)-1-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 674630
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN(Cc1cn(nc1)C)CCOC)O
• Canonical SMILES: COCCN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1cnn(c1)C
• InChI: InChI=1S/C18H32N4O2/c1-20-13-16(12-19-20)14-21(10-11-24-2)15-18(23)7-5-9-22-8-4-3-6-17(18)22/h12-13,17,23H,3-11,14-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: IHZYLGQLHWSAOI-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.829718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.612613
• LogD (pH = 7.4): -1.2598327
• Log P: 0.9235361
• 摩尔折射率: 107.772 cm^3
• 极化性: 37.58338 Å^3
• 极化表面积: 53.76 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: 1.39
• LOG S: -1.84
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7