5-({3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 577049
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(nc(on1)CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNC(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H27N5O3/c1-18-17(24)16-20-15(25-21-16)11-19-14(23)8-7-12-5-4-10-22-9-3-2-6-13(12)22/h12-13H,2-11H2,1H3,(H,18,24)(H,19,23)/t12-,13+/m0/s1
• InChIKey: FGMDDUKKQRBEAI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-[({3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}amino)methyl]-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.407573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.870876
• LogD (pH = 7.4): -1.5604944
• Log P: 0.64606386
• 摩尔折射率: 94.1919 cm^3
• 极化性: 35.419094 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.17
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6