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

• ChemBase编号: 769215
• 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](COc3cc(ccc3)C)CCC1)CCCC2
• Canonical SMILES: Cc1cccc(c1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H25NO/c1-14-6-4-8-16(12-14)19-13-15-7-5-11-18-10-3-2-9-17(15)18/h4,6,8,12,15,17H,2-3,5,7,9-11,13H2,1H3/t15-,17+/m0/s1
• InChIKey: HDCFZSVTUBTMGU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-(3-methylphenoxymethyl)-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-(3-methylphenoxymethyl)-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-[(3-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): 0.37429482
• LogD (pH = 7.4): 1.6317619
• Log P: 3.7680926
• 摩尔折射率: 79.5449 cm^3
• 极化性: 31.283396 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