9-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 684801
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C16H25N3O4S/c1-12-17-11-13(24(3,20)21)15(18-12)19-8-6-16(7-9-19)14(22-2)5-4-10-23-16/h11,14H,4-10H2,1-3H3
• InChIKey: DGMLJINADYHCMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• 别名: 5-methoxy-9-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.54506
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.27599886
• LogD (pH = 7.4): 0.2762325
• Log P: 0.2762355
• 摩尔折射率: 92.7122 cm^3
• 极化性: 35.843346 Å^3
• 极化表面积: 81.62 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: 6
• 质子供体: 0
• Log P: -0.17
• LOG S: -1.65
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 3