5-(4-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 729083
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1c(N2CCN(C[C@]3([C@@H]4N(CCC3)CCCC4)O)CC2)cn[nH]c1=O
• Canonical SMILES: O=c1[nH]ncc(c1)N1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H29N5O2/c24-17-12-15(13-19-20-17)22-10-8-21(9-11-22)14-18(25)5-3-7-23-6-2-1-4-16(18)23/h12-13,16,25H,1-11,14H2,(H,20,24)/t16-,18-/m1/s1
• InChIKey: WZTSQGLWRTZZKB-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.441558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.7099533
• LogD (pH = 7.4): -2.3640282
• Log P: -0.41168863
• 摩尔折射率: 98.9296 cm^3
• 极化性: 37.481888 Å^3
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.17
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 3