[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase编号: 548088
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1c(noc1CC(C)C)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: CN(Cc1noc(n1)CC(C)C)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H32N4O/c1-14(2)11-18-19-17(20-23-18)13-21(3)12-15-7-6-10-22-9-5-4-8-16(15)22/h14-16H,4-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: JLQINPLHFXTGRO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• 别名: 1-(5-isobutyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6886768
• LogD (pH = 7.4): 1.1882463
• Log P: 3.1449313
• 摩尔折射率: 94.9272 cm^3
• 极化性: 36.41452 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.25
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6