2-(2-methoxyethyl)-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 743049
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(c1nnc(cc1)C)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)c2ccc(nn2)C)CCC1=O
• InChI: InChI=1S/C17H26N4O2/c1-14-4-5-15(19-18-14)20-9-3-7-17(12-20)8-6-16(22)21(13-17)10-11-23-2/h4-5H,3,6-13H2,1-2H3
• InChIKey: VPDWMUNZSAJLAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-(6-methyl-3-pyridazinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5697038
• LogD (pH = 7.4): 0.60271275
• Log P: 0.6031503
• 摩尔折射率: 91.1496 cm^3
• 极化性: 34.005215 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 0.57
• LOG S: -2.01
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4