9-(6-methyl-2-phenylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 402718
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(N2CCC3(CC2)OCCCC3O)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C20H25N3O2/c1-15-14-18(22-19(21-15)16-6-3-2-4-7-16)23-11-9-20(10-12-23)17(24)8-5-13-25-20/h2-4,6-7,14,17,24H,5,8-13H2,1H3
• InChIKey: PBXDFMAGGDCQMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methyl-2-phenylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(6-methyl-2-phenylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-(6-methyl-2-phenylpyrimidin-4-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): 2.1329055
• LogD (pH = 7.4): 2.8650563
• Log P: 2.8907948
• 摩尔折射率: 109.3356 cm^3
• 极化性: 38.13974 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.7
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2