1-{4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2-methylphenyl}ethan-1-one

• ChemBase编号: 697945
• 分子式: C19H27NO2
• 平均质量: 301.42318
• 单一同位素质量: 301.20417911
• SMILES: N12[C@@H]([C@H](COc3cc(c(cc3)C(=O)C)C)CCC1)CCCC2
• Canonical SMILES: CC(=O)c1ccc(cc1C)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27NO2/c1-14-12-17(8-9-18(14)15(2)21)22-13-16-6-5-11-20-10-4-3-7-19(16)20/h8-9,12,16,19H,3-7,10-11,13H2,1-2H3/t16-,19+/m0/s1
• InChIKey: NLMLTVICXYPYBE-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.380613
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23843256
• LogD (pH = 7.4): 1.913774
• Log P: 3.3257403
• 摩尔折射率: 89.9477 cm^3
• 极化性: 34.995754 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -3.89
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4