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

• ChemBase编号: 683785
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c(nc(cc1c1ccccc1)C)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1nc(CN2CCC3(CC2)OCCCC3O)nc(c1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-16-14-18(17-6-3-2-4-7-17)23-20(22-16)15-24-11-9-21(10-12-24)19(25)8-5-13-26-21/h2-4,6-7,14,19,25H,5,8-13,15H2,1H3
• InChIKey: CUPVVOLPDYNQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0713745
• LogD (pH = 7.4): 2.0963085
• Log P: 2.153107
• 摩尔折射率: 102.0 cm^3
• 极化性: 41.063538 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 4.23
• LOG S: -4.38
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3