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

• ChemBase编号: 500988
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nc(on1)CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ncccn1
• Canonical SMILES: O=C(NCc1onc(n1)c1ncccn1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H26N6O2/c26-16(8-7-14-5-3-12-25-11-2-1-6-15(14)25)22-13-17-23-19(24-27-17)18-20-9-4-10-21-18/h4,9-10,14-15H,1-3,5-8,11-13H2,(H,22,26)/t14-,15+/m0/s1
• InChIKey: WIOKDOAEHRIOIW-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.913165
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4543296
• LogD (pH = 7.4): -0.14395465
• Log P: 2.0626135
• 摩尔折射率: 122.9062 cm^3
• 极化性: 38.529022 Å^3
• 极化表面积: 97.04 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: 7
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.06
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6