(1S,9aR)-1-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase编号: 583246
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: N1(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC(Oc2c(C)cccc2)C1
• Canonical SMILES: Cc1ccccc1OC1CN(C1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H30N2O/c1-16-7-2-3-10-20(16)23-18-14-21(15-18)13-17-8-6-12-22-11-5-4-9-19(17)22/h2-3,7,10,17-19H,4-6,8-9,11-15H2,1H3/t17-,19+/m0/s1
• InChIKey: VYCIOCDIGSFFSJ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{[3-(2-methylphenoxy)-1-azetidinyl]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): -0.9798867
• LogD (pH = 7.4): 1.5917479
• Log P: 3.6749794
• 摩尔折射率: 95.2652 cm^3
• 极化性: 37.605484 Å^3
• 极化表面积: 15.71 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: 4.08
• LOG S: -3.97
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4