(1S,9aR)-1-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase编号: 634627
• 分子式: C21H29FN2
• 平均质量: 328.4667632
• 单一同位素质量: 328.23147716
• SMILES: N12[C@@H]([C@H](CN3CC=C(c4ccc(cc4)F)CC3)CCC1)CCCC2
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29FN2/c22-20-8-6-17(7-9-20)18-10-14-23(15-11-18)16-19-4-3-13-24-12-2-1-5-21(19)24/h6-10,19,21H,1-5,11-16H2/t19-,21+/m0/s1
• InChIKey: BMJNLDIEMPQYHU-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]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): -1.4808719
• LogD (pH = 7.4): 1.220713
• Log P: 3.9322188
• 摩尔折射率: 99.6686 cm^3
• 极化性: 38.31251 Å^3
• 极化表面积: 6.48 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: 4.3
• LOG S: -4.26
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3