1-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-6-methoxyphenyl}ethan-1-one

• ChemBase编号: 760904
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: c1(C(=O)C)c(OC[C@H]2[C@@H]3N(CCC2)CCCC3)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)C)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27NO3/c1-14(21)19-17(22-2)9-5-10-18(19)23-13-15-7-6-12-20-11-4-3-8-16(15)20/h5,9-10,15-16H,3-4,6-8,11-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: YXDVXIRRYNAKIT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-6-methoxyphenyl}ethan-1-one
• IUPAC传统名: 1-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-6-methoxyphenyl}ethanone
• 别名: 1-{2-methoxy-6-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.1753645
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37068
• LogD (pH = 7.4): 1.3346773
• Log P: 2.6546476
• 摩尔折射率: 91.3697 cm^3
• 极化性: 35.744175 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: 3.88
• LOG S: -3.82
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5