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

• ChemBase编号: 673993
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(onc1C)CN(C(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(N(Cc1onc(n1)C)C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H28N4O2/c1-13-18-16(23-19-13)12-20(2)17(22)9-8-14-6-5-11-21-10-4-3-7-15(14)21/h14-15H,3-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ISBWGHIPGZYJTL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• 别名: N-methyl-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): -1.8349394
• LogD (pH = 7.4): -0.52456856
• Log P: 1.682006
• 摩尔折射率: 90.077 cm^3
• 极化性: 34.274895 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.7
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5