3-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)-N-(4-methylphenyl)propanamide

• ChemBase编号: 743685
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N12[C@@H]([C@](O)(CNCCC(=O)Nc3ccc(cc3)C)CCC1)CCCC2
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H31N3O2/c1-16-6-8-17(9-7-16)22-19(24)10-12-21-15-20(25)11-4-14-23-13-3-2-5-18(20)23/h6-9,18,21,25H,2-5,10-15H2,1H3,(H,22,24)/t18-,20-/m1/s1
• InChIKey: HUHYBEKRPQOPGM-UYAOXDASSA-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-(4-methylphenyl)propanamide
• IUPAC传统名: 3-({[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}amino)-N-(4-methylphenyl)propanamide
• 别名: 3-({[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}amino)-N-(4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.754343
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4432285
• LogD (pH = 7.4): -0.84844714
• Log P: 2.0978498
• 摩尔折射率: 102.0203 cm^3
• 极化性: 39.446117 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6