(1R,9aR)-1-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 363089
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: c1(c(n(nc1C)CC)C)CN(C[C@]1([C@@H]2N(CCC1)CCCC2)O)CCOC
• Canonical SMILES: COCCN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H38N4O2/c1-5-25-18(3)19(17(2)22-25)15-23(13-14-27-4)16-21(26)10-8-12-24-11-7-6-9-20(21)24/h20,26H,5-16H2,1-4H3/t20-,21-/m1/s1
• InChIKey: XUKVZEOINDZYSN-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.829734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0794926
• LogD (pH = 7.4): -0.61567205
• Log P: 1.6112756
• 摩尔折射率: 122.2618 cm^3
• 极化性: 42.94779 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.97
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8