(1R,9aR)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxymethyl]-octahydro-1H-quinolizine

• ChemBase编号: 520387
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(oc(n1)C)c1ccc(OC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H25N3O2/c1-14-20-21-19(24-14)15-7-9-17(10-8-15)23-13-16-5-4-12-22-11-3-2-6-18(16)22/h7-10,16,18H,2-6,11-13H2,1H3/t16-,18+/m0/s1
• InChIKey: QEWMQCIJRXBPOY-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxymethyl]-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxymethyl]-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-{[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]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): -0.988511
• LogD (pH = 7.4): 0.33317572
• Log P: 2.383946
• 摩尔折射率: 104.9716 cm^3
• 极化性: 36.635895 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.83
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4