3-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)-N-(2-ethylphenyl)propanamide

• ChemBase编号: 394119
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N12[C@@H]([C@](O)(CNCCC(=O)Nc3c(CC)cccc3)CCC1)CCCC2
• Canonical SMILES: CCc1ccccc1NC(=O)CCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H33N3O2/c1-2-17-8-3-4-9-18(17)23-20(25)11-13-22-16-21(26)12-7-15-24-14-6-5-10-19(21)24/h3-4,8-9,19,22,26H,2,5-7,10-16H2,1H3,(H,23,25)/t19-,21-/m1/s1
• InChIKey: FHWNOHDPBOMMLO-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)-N-(2-ethylphenyl)propanamide
• IUPAC传统名: 3-({[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}amino)-N-(2-ethylphenyl)propanamide
• 别名: N-(2-ethylphenyl)-3-({[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 13.691291
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9986598
• LogD (pH = 7.4): -0.40387815
• Log P: 2.5424185
• 摩尔折射率: 106.6213 cm^3
• 极化性: 41.28945 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.79
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7