2-[2-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)ethyl]-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 764415
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1=C(CCC(=O)N1CCNC[C@]1([C@@H]2N(CCC1)CCCC2)O)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1CCNC[C@]1(O)CCCN2[C@@H]1CCCC2)c1ccccc1
• InChI: InChI=1S/C22H32N4O2/c27-21-11-10-19(18-7-2-1-3-8-18)24-26(21)16-13-23-17-22(28)12-6-15-25-14-5-4-9-20(22)25/h1-3,7-8,20,23,28H,4-6,9-17H2/t20-,22-/m1/s1
• InChIKey: HYBIUDUQJCYSQM-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)ethyl]-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-[2-({[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}amino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one
• 别名: 2-[2-({[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}amino)ethyl]-6-phenyl-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 13.839693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9150157
• LogD (pH = 7.4): -1.2768625
• Log P: 1.4895955
• 摩尔折射率: 110.4789 cm^3
• 极化性: 43.20315 Å^3
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.82
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 6