(1S,9aR)-1-{2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-octahydro-1H-quinolizine

• ChemBase编号: 490246
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(noc1CC[C@H]1[C@@H]2N(CCC1)CCCC2)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1noc(n1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H30N4O2/c1-2-8-22-9-3-4-15(16(22)5-1)6-7-18-19-17(20-24-18)14-21-10-12-23-13-11-21/h15-16H,1-14H2/t15-,16+/m0/s1
• InChIKey: OGZBZJFLWJREKG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{2-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]ethyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3567295
• LogD (pH = 7.4): 0.17275839
• Log P: 2.0763376
• 摩尔折射率: 94.8803 cm^3
• 极化性: 36.388474 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.44
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5