3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase编号: 397829
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(onc1C)CN(C(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)CC
• Canonical SMILES: CCN(C(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2)Cc1onc(n1)C
• InChI: InChI=1S/C18H30N4O2/c1-3-21(13-17-19-14(2)20-24-17)18(23)10-9-15-7-6-12-22-11-5-4-8-16(15)22/h15-16H,3-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: UEKSPGADWUKZFV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• 别名: N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4851553
• LogD (pH = 7.4): -0.1747845
• Log P: 2.03179
• 摩尔折射率: 94.8256 cm^3
• 极化性: 36.11165 Å^3
• 极化表面积: 62.47 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: 1.89
• LOG S: -3.25
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6