2-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)-N-(2-methoxy-5-methylphenyl)acetamide

• ChemBase编号: 780301
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N12[C@@H]([C@](O)(CNCC(=O)Nc3c(ccc(c3)C)OC)CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1NC(=O)CNC[C@]1(O)CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C20H31N3O3/c1-15-7-8-17(26-2)16(12-15)22-19(24)13-21-14-20(25)9-5-11-23-10-4-3-6-18(20)23/h7-8,12,18,21,25H,3-6,9-11,13-14H2,1-2H3,(H,22,24)/t18-,20-/m1/s1
• InChIKey: ZXXNLKBYYYDROL-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)-N-(2-methoxy-5-methylphenyl)acetamide
• IUPAC传统名: 2-({[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}amino)-N-(2-methoxy-5-methylphenyl)acetamide
• 别名: 2-({[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}amino)-N-(2-methoxy-5-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.017379
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.799202
• LogD (pH = 7.4): -0.6576777
• Log P: 1.7031658
• 摩尔折射率: 103.7841 cm^3
• 极化性: 40.121735 Å^3
• 极化表面积: 73.83 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: 5
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.39
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6