(1R,9aR)-1-(3-methoxy-2-methylphenoxymethyl)-octahydro-1H-quinolizine

• ChemBase编号: 446861
• 分子式: C18H27NO2
• 平均质量: 289.41248
• 单一同位素质量: 289.20417911
• SMILES: N12[C@@H]([C@H](COc3c(c(OC)ccc3)C)CCC1)CCCC2
• Canonical SMILES: COc1cccc(c1C)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H27NO2/c1-14-17(20-2)9-5-10-18(14)21-13-15-7-6-12-19-11-4-3-8-16(15)19/h5,9-10,15-16H,3-4,6-8,11-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ZBGBREOUHSZYHQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-(3-methoxy-2-methylphenoxymethyl)-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-(3-methoxy-2-methylphenoxymethyl)-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-[(3-methoxy-2-methylphenoxy)methyl]octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2247599
• LogD (pH = 7.4): 1.5082545
• Log P: 3.6104214
• 摩尔折射率: 86.0081 cm^3
• 极化性: 33.781376 Å^3
• 极化表面积: 21.7 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: 4.29
• LOG S: -3.97
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4