6-{7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 569911
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C22H28N4O3/c1-24-20(27)8-7-19(23-24)21(28)26-12-10-22(16-26)9-4-11-25(15-22)14-17-5-3-6-18(13-17)29-2/h3,5-8,13H,4,9-12,14-16H2,1-2H3
• InChIKey: NZMQKORMDSUKEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2981008
• LogD (pH = 7.4): 0.43737173
• Log P: 1.6413662
• 摩尔折射率: 112.602 cm^3
• 极化性: 42.715954 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -3.45
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3