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

• ChemBase编号: 226665
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1(nc(ccc1=O)c1ccccc1)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1nc(ccc1=O)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H28N4O2/c27-21(23-15-18-9-6-14-25-13-5-4-10-20(18)25)16-26-22(28)12-11-19(24-26)17-7-2-1-3-8-17/h1-3,7-8,11-12,18,20H,4-6,9-10,13-16H2,(H,23,27)/t18-,20+/m0/s1
• InChIKey: IPNHWHWIHHKACW-AZUAARDMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282575
• PubChem CID: 71753823

理论计算性质

• Acid pKa: 15.306726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4558543
• LogD (pH = 7.4): -0.13627023
• Log P: 1.9173722
• 摩尔折射率: 110.3861 cm^3
• 极化性: 42.023224 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