N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(4-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 226989
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: n1(nc(ccc1=O)c1ccc(cc1)OC)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)c1ccc(=O)n(n1)CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H30N4O3/c1-30-19-9-7-17(8-10-19)20-11-12-23(29)27(25-20)16-22(28)24-15-18-5-4-14-26-13-3-2-6-21(18)26/h7-12,18,21H,2-6,13-16H2,1H3,(H,24,28)/t18-,21+/m0/s1
• InChIKey: XXZWUSADIJZLJU-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(4-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide

登记号

• PubChem SID: 164282899
• PubChem CID: 71754131

理论计算性质

• Acid pKa: 15.132411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6135255
• LogD (pH = 7.4): -0.29394147
• Log P: 1.7597009
• 摩尔折射率: 116.8493 cm^3
• 极化性: 44.54465 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 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