6-(3-oxo-3-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 853908
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)CCc1n[nH]c(=O)cc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)CCc1ccc(=O)[nH]n1)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-2-10-26-11-7-16-19(22-14-21-16)20(26)8-12-25(13-9-20)18(28)6-4-15-3-5-17(27)24-23-15/h3,5,14H,2,4,6-13H2,1H3,(H,21,22)(H,24,27)
• InChIKey: XDDVDQMRBPYLCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-oxo-3-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-(3-oxo-3-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propyl)-2H-pyridazin-3-one
• 别名: 6-[3-oxo-3-(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)propyl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.502786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5526876
• LogD (pH = 7.4): -1.0030715
• Log P: -0.27867857
• 摩尔折射率: 108.0525 cm^3
• 极化性: 40.632786 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.55
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 5