(1R,9aR)-1-[(2,3-dihydro-1,4-benzodioxin-6-yloxy)methyl]-octahydro-1H-quinolizine

• ChemBase编号: 563478
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N12[C@@H]([C@H](COc3cc4c(OCCO4)cc3)CCC1)CCCC2
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)COc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H25NO3/c1-2-8-19-9-3-4-14(16(19)5-1)13-22-15-6-7-17-18(12-15)21-11-10-20-17/h6-7,12,14,16H,1-5,8-11,13H2/t14-,16+/m0/s1
• InChIKey: XDOQGNOZCAMGPC-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[(2,3-dihydro-1,4-benzodioxin-6-yloxy)methyl]-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-[(2,3-dihydro-1,4-benzodioxin-6-yloxy)methyl]-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-[(2,3-dihydro-1,4-benzodioxin-6-yloxy)methyl]octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61246896
• LogD (pH = 7.4): 0.6871731
• Log P: 2.767804
• 摩尔折射率: 85.4611 cm^3
• 极化性: 33.79486 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.5
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3