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

• ChemBase编号: 226619
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: n1(nc(c2sccc2)ccc1=O)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1nc(ccc1=O)c1cccs1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H26N4O2S/c25-19(21-13-15-5-3-11-23-10-2-1-6-17(15)23)14-24-20(26)9-8-16(22-24)18-7-4-12-27-18/h4,7-9,12,15,17H,1-3,5-6,10-11,13-14H2,(H,21,25)/t15-,17+/m0/s1
• InChIKey: QKZKMVAMZZHKKA-DOTOQJQBSA-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-(thiophen-2-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[6-oxo-3-(thiophen-2-yl)pyridazin-1-yl]acetamide

登记号

• PubChem SID: 164282529
• PubChem CID: 71753777

理论计算性质

• LogD (pH = 7.4): -0.22338884
• Log P: 1.8302536
• 摩尔折射率: 107.276 cm^3
• 极化性: 40.704277 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
• Acid pKa: 15.167589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5429728

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds