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

• ChemBase编号: 226467
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H26N4O2/c25-19(14-24-20(26)17-8-2-1-6-15(17)13-22-24)21-12-16-7-5-11-23-10-4-3-9-18(16)23/h1-2,6,8,13,16,18H,3-5,7,9-12,14H2,(H,21,25)/t16-,18+/m0/s1
• InChIKey: GZJSOCLKHOGTFU-FUHWJXTLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282377
• PubChem CID: 71753632

理论计算性质

• Acid pKa: 15.153759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8258479
• LogD (pH = 7.4): -0.50626385
• Log P: 1.5473785
• 摩尔折射率: 101.8602 cm^3
• 极化性: 38.36771 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 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