8-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 402570
• 分子式: C17H26FN5O2
• 平均质量: 351.4190432
• 单一同位素质量: 351.20705332
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CCO)CCC2)ncc(c1N(C)C)F
• Canonical SMILES: OCCN1CC2(CCCN(C2)c2ncc(c(n2)N(C)C)F)CCC1=O
• InChI: InChI=1S/C17H26FN5O2/c1-21(2)15-13(18)10-19-16(20-15)23-7-3-5-17(12-23)6-4-14(25)22(11-17)8-9-24/h10,24H,3-9,11-12H2,1-2H3
• InChIKey: OOUZIAGJJQNPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8966367
• LogD (pH = 7.4): 1.0300951
• Log P: 1.0321175
• 摩尔折射率: 95.3558 cm^3
• 极化性: 34.88354 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.87
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4