N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 226812
• 分子式: C22H27ClN4O2
• 平均质量: 414.92838
• 单一同位素质量: 414.1822538
• SMILES: n1(nc(c2c(Cl)cccc2)ccc1=O)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1nc(ccc1=O)c1ccccc1Cl)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H27ClN4O2/c23-18-8-2-1-7-17(18)19-10-11-22(29)27(25-19)15-21(28)24-14-16-6-5-13-26-12-4-3-9-20(16)26/h1-2,7-8,10-11,16,20H,3-6,9,12-15H2,(H,24,28)/t16-,20+/m0/s1
• InChIKey: LZAXKMMHGCKKBE-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetamide

登记号

• PubChem SID: 164282722
• PubChem CID: 71753963

理论计算性质

• Acid pKa: 14.751633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8518095
• LogD (pH = 7.4): 0.46777454
• Log P: 2.521417
• 摩尔折射率: 115.1909 cm^3
• 极化性: 43.910606 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