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

• ChemBase编号: 437146
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(nc(on1)CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C(=O)N
• Canonical SMILES: O=C(NCc1onc(n1)C(=O)N)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H25N5O3/c17-15(23)16-19-14(24-20-16)10-18-13(22)7-6-11-4-3-9-21-8-2-1-5-12(11)21/h11-12H,1-10H2,(H2,17,23)(H,18,22)/t11-,12+/m0/s1
• InChIKey: QOZZYQWDNPKWLG-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 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: 12.075826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.106435
• LogD (pH = 7.4): -1.7959768
• Log P: 0.410477
• 摩尔折射率: 89.2952 cm^3
• 极化性: 33.59012 Å^3
• 极化表面积: 114.35 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: 0.16
• LOG S: -3.09
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6