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

• ChemBase编号: 226648
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cc1n[nH]c(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H26N4O2/c25-19(12-17-15-7-1-2-8-16(15)20(26)23-22-17)21-13-14-6-5-11-24-10-4-3-9-18(14)24/h1-2,7-8,14,18H,3-6,9-13H2,(H,21,25)(H,23,26)/t14-,18+/m0/s1
• InChIKey: QSHDOFBECMHGOI-KBXCAEBGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282558
• PubChem CID: 71753806

理论计算性质

• Acid pKa: 11.046754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7900047
• LogD (pH = 7.4): -0.47014862
• Log P: 1.4383928
• 摩尔折射率: 101.0418 cm^3
• 极化性: 38.366646 Å^3
• 极化表面积: 73.8 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