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

• ChemBase编号: 226692
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1nn(Cc2ccccc2)c(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H32N4O2/c32-26(28-18-21-11-8-16-30-15-7-6-14-25(21)30)17-24-22-12-4-5-13-23(22)27(33)31(29-24)19-20-9-2-1-3-10-20/h1-5,9-10,12-13,21,25H,6-8,11,14-19H2,(H,28,32)/t21-,25+/m0/s1
• InChIKey: TYBPHPWORRHIGX-SQJMNOBHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282602
• PubChem CID: 71753847

理论计算性质

• Acid pKa: 12.4244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15801555
• LogD (pH = 7.4): 1.4775957
• Log P: 3.531242
• 摩尔折射率: 130.5511 cm^3
• 极化性: 49.796906 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