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

• ChemBase编号: 548016
• 分子式: C19H27ClN2O
• 平均质量: 334.88348
• 单一同位素质量: 334.18119117
• SMILES: N1(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC(Oc2c(Cl)cccc2)C1
• Canonical SMILES: Clc1ccccc1OC1CN(C1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27ClN2O/c20-17-7-1-2-9-19(17)23-16-13-21(14-16)12-15-6-5-11-22-10-4-3-8-18(15)22/h1-2,7,9,15-16,18H,3-6,8,10-14H2/t15-,18+/m0/s1
• InChIKey: RGCORGNDBQVVLK-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{[3-(2-chlorophenoxy)-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): -0.3148164
• LogD (pH = 7.4): 1.7653015
• Log P: 3.7656026
• 摩尔折射率: 95.0288 cm^3
• 极化性: 37.695232 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: 4.16
• LOG S: -4.19
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4