6-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 827072
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C20H30N4O2/c25-18-8-7-17(21-22-18)19(26)24-12-10-20(15-24)9-4-11-23(14-20)13-16-5-2-1-3-6-16/h7-8,16H,1-6,9-15H2,(H,22,25)
• InChIKey: HRHQWGAXYRTABM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2H-pyridazin-3-one
• 别名: 6-{[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 9.558638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5010338
• LogD (pH = 7.4): -0.6519055
• Log P: 1.2494303
• 摩尔折射率: 102.3745 cm^3
• 极化性: 39.085453 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.56
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3