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

• ChemBase编号: 855410
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN(Cc1cn(nc1)CC)CC)O
• Canonical SMILES: CCN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H32N4O/c1-3-20(13-16-12-19-22(4-2)14-16)15-18(23)9-7-11-21-10-6-5-8-17(18)21/h12,14,17,23H,3-11,13,15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: XIZQQZJHYZTOLT-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.829915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2381709
• LogD (pH = 7.4): -0.62981915
• Log P: 1.6841276
• 摩尔折射率: 106.2257 cm^3
• 极化性: 36.89132 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.53
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6