N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 226833
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n(nc2)CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H30N4O4/c1-29-18-9-8-16-13-24-26(22(28)20(16)21(18)30-2)14-19(27)23-12-15-6-5-11-25-10-4-3-7-17(15)25/h8-9,13,15,17H,3-7,10-12,14H2,1-2H3,(H,23,27)/t15-,17+/m0/s1
• InChIKey: BRCHZOIUDQYHQF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide

登记号

• PubChem SID: 164282743
• PubChem CID: 71753983

理论计算性质

• Acid pKa: 14.956339
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1411903
• LogD (pH = 7.4): -0.82160634
• Log P: 1.232036
• 摩尔折射率: 114.7866 cm^3
• 极化性: 43.435265 Å^3
• 极化表面积: 83.47 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