5-methoxy-9-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 709323
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c2nnc(N3CCC4(CC3)OCCCC4OC)cc2)n(ccn1)C
• Canonical SMILES: COC1CCCOC21CCN(CC2)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C18H25N5O2/c1-22-12-9-19-17(22)14-5-6-16(21-20-14)23-10-7-18(8-11-23)15(24-2)4-3-13-25-18/h5-6,9,12,15H,3-4,7-8,10-11,13H2,1-2H3
• InChIKey: RJIRKMLHEDEFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecane
• 别名: 5-methoxy-9-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2957076
• LogD (pH = 7.4): 1.2976505
• Log P: 1.2976753
• 摩尔折射率: 107.7074 cm^3
• 极化性: 36.88352 Å^3
• 极化表面积: 65.3 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: 0
• Log P: 1.0
• LOG S: -2.56
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 3