6-(2-methoxyphenyl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyridazin-3-amine

• ChemBase编号: 413065
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1nc(NC2CC3(OC2)CCCC3)ccc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C19H23N3O2/c1-23-17-7-3-2-6-15(17)16-8-9-18(22-21-16)20-14-12-19(24-13-14)10-4-5-11-19/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,20,22)
• InChIKey: ZCWYEIAUYMEFCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyridazin-3-amine
• IUPAC传统名: 6-(2-methoxyphenyl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyridazin-3-amine
• 别名: 6-(2-methoxyphenyl)-N-1-oxaspiro[4.4]non-3-ylpyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 16.743256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.894131
• LogD (pH = 7.4): 2.8980896
• Log P: 2.8981404
• 摩尔折射率: 95.412 cm^3
• 极化性: 37.126183 Å^3
• 极化表面积: 56.27 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.79
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4