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

• ChemBase编号: 226894
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C(C)C
• Canonical SMILES: O=C(Cc1nn(C(C)C)c(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H32N4O2/c1-16(2)27-23(29)19-10-4-3-9-18(19)20(25-27)14-22(28)24-15-17-8-7-13-26-12-6-5-11-21(17)26/h3-4,9-10,16-17,21H,5-8,11-15H2,1-2H3,(H,24,28)/t17-,21+/m0/s1
• InChIKey: KMEJRIQNVVDBGE-LAUBAEHRSA-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-(propan-2-yl)-3,4-dihydrophthalazin-1-yl]acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(3-isopropyl-4-oxophthalazin-1-yl)acetamide

登记号

• PubChem SID: 164282804
• PubChem CID: 71754041

理论计算性质

• Acid pKa: 12.426079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7930746
• LogD (pH = 7.4): 0.52650553
• Log P: 2.5801518
• 摩尔折射率: 115.1059 cm^3
• 极化性: 43.886803 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 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