8-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 467600
• 分子式: C14H21FN4O2
• 平均质量: 296.3405432
• 单一同位素质量: 296.16485415
• SMILES: n1c(N2CCC3(OCC(C3)O)CC2)ncc(c1N(C)C)F
• Canonical SMILES: OC1COC2(C1)CCN(CC2)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C14H21FN4O2/c1-18(2)12-11(15)8-16-13(17-12)19-5-3-14(4-6-19)7-10(20)9-21-14/h8,10,20H,3-7,9H2,1-2H3
• InChIKey: NNTYUQPMCBQQPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6883274
• LogD (pH = 7.4): 0.82278305
• Log P: 0.8248233
• 摩尔折射率: 79.2794 cm^3
• 极化性: 28.852528 Å^3
• 极化表面积: 61.72 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: 2.24
• LOG S: -2.36
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2