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

• ChemBase编号: 582659
• 分子式: C17H25NO
• 平均质量: 259.3865
• 单一同位素质量: 259.19361443
• SMILES: N12[C@@H]([C@H](COc3c(C)cccc3)CCC1)CCCC2
• Canonical SMILES: Cc1ccccc1OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H25NO/c1-14-7-2-3-10-17(14)19-13-15-8-6-12-18-11-5-4-9-16(15)18/h2-3,7,10,15-16H,4-6,8-9,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: OXLJELGHTLWXPW-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3756419
• LogD (pH = 7.4): 1.6375647
• Log P: 3.7680926
• 摩尔折射率: 79.5449 cm^3
• 极化性: 31.284258 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.5
• LOG S: -3.93
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3