N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetamido]benzamide

• ChemBase编号: 227851
• 分子式: C23H28ClN5O3
• 平均质量: 457.95312
• 单一同位素质量: 457.18806746
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: O=C(Cn1nc(Cl)ccc1=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H28ClN5O3/c24-20-10-11-22(31)29(27-20)15-21(30)26-18-8-6-16(7-9-18)23(32)25-14-17-4-3-13-28-12-2-1-5-19(17)28/h6-11,17,19H,1-5,12-15H2,(H,25,32)(H,26,30)/t17-,19+/m0/s1
• InChIKey: LOPISFWNHXCHMX-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetamido]benzamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(3-chloro-6-oxopyridazin-1-yl)acetamido]benzamide

登记号

• PubChem SID: 164283761
• PubChem CID: 71754970

理论计算性质

• Acid pKa: 11.669461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5796062
• LogD (pH = 7.4): -0.24591297
• Log P: 1.7883476
• 摩尔折射率: 125.961 cm^3
• 极化性: 46.750282 Å^3
• 极化表面积: 94.11 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