N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-oxo-5-phenyl-1,2-dihydropyrazin-1-yl)acetamide

• ChemBase编号: 227096
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1(cc(ncc1=O)c1ccccc1)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1cc(ncc1=O)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H28N4O2/c27-21(24-13-18-9-6-12-25-11-5-4-10-20(18)25)16-26-15-19(23-14-22(26)28)17-7-2-1-3-8-17/h1-3,7-8,14-15,18,20H,4-6,9-13,16H2,(H,24,27)/t18-,20+/m0/s1
• InChIKey: WHYQNAMBQUCBOJ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-oxo-5-phenyl-1,2-dihydropyrazin-1-yl)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-oxo-5-phenylpyrazin-1-yl)acetamide

登记号

• PubChem SID: 164283006
• PubChem CID: 71754233

理论计算性质

• Acid pKa: 15.46306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8116971
• LogD (pH = 7.4): -0.4921124
• Log P: 1.56153
• 摩尔折射率: 109.9471 cm^3
• 极化性: 42.099773 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds