N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide

• ChemBase编号: 227596
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c(n[nH]c1C)c1ccc(cc1)OC)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C23H32N4O2/c1-16-20(23(26-25-16)17-8-10-19(29-2)11-9-17)14-22(28)24-15-18-6-5-13-27-12-4-3-7-21(18)27/h8-11,18,21H,3-7,12-15H2,1-2H3,(H,24,28)(H,25,26)/t18-,21+/m0/s1
• InChIKey: MATIZKUBXGKERV-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)-5-methyl-1H-pyrazol-4-yl]acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]acetamide

登记号

• PubChem SID: 164283506
• PubChem CID: 71754723

理论计算性质

• Acid pKa: 14.649002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52766174
• LogD (pH = 7.4): 0.79232633
• Log P: 2.8459742
• 摩尔折射率: 116.1315 cm^3
• 极化性: 45.745335 Å^3
• 极化表面积: 70.25 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