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

• ChemBase编号: 227565
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)CC(C)C
• Canonical SMILES: CC(Cn1nc(CC(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C24H34N4O2/c1-17(2)16-28-24(30)20-10-4-3-9-19(20)21(26-28)14-23(29)25-15-18-8-7-13-27-12-6-5-11-22(18)27/h3-4,9-10,17-18,22H,5-8,11-16H2,1-2H3,(H,25,29)/t18-,22+/m0/s1
• InChIKey: MUHVFQMKVBWERM-PGRDOPGGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283475
• PubChem CID: 71754692

理论计算性质

• Acid pKa: 12.428747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3221544
• LogD (pH = 7.4): 0.99742573
• Log P: 3.0510721
• 摩尔折射率: 119.6827 cm^3
• 极化性: 45.72798 Å^3
• 极化表面积: 65.01 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