1-{4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-methoxyphenyl}ethan-1-one

• ChemBase编号: 431315
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N12[C@@H]([C@H](COc3c(cc(C(=O)C)cc3)OC)CCC1)CCCC2
• Canonical SMILES: COc1cc(ccc1OC[C@@H]1CCCN2[C@@H]1CCCC2)C(=O)C
• InChI: InChI=1S/C19H27NO3/c1-14(21)15-8-9-18(19(12-15)22-2)23-13-16-6-5-11-20-10-4-3-7-17(16)20/h8-9,12,16-17H,3-7,10-11,13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: NAGNOALXTIVSJN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-methoxyphenyl}ethan-1-one
• IUPAC传统名: 1-{4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-methoxyphenyl}ethanone
• 别名: 1-{3-methoxy-4-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.141869
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3488876
• LogD (pH = 7.4): 1.365238
• Log P: 2.6546476
• 摩尔折射率: 91.3697 cm^3
• 极化性: 35.74125 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.69
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5