9-(6-methylpyridazin-3-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 637900
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(c2nnc(cc2)C)CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C14H21N3O2/c1-11-4-5-13(16-15-11)17-8-6-14(7-9-17)12(18)3-2-10-19-14/h4-5,12,18H,2-3,6-10H2,1H3
• InChIKey: UJNZLEQJTJMVOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methylpyridazin-3-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(6-methylpyridazin-3-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-(6-methylpyridazin-3-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23639259
• LogD (pH = 7.4): 0.26965126
• Log P: 0.27009234
• 摩尔折射率: 74.9666 cm^3
• 极化性: 27.892256 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -1.33
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1