9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 582039
• 分子式: C14H21FN4O2
• 平均质量: 296.3405432
• 单一同位素质量: 296.16485415
• SMILES: n1c(N2CCC3(CC2)OCCCC3O)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C14H21FN4O2/c1-16-12-10(15)9-17-13(18-12)19-6-4-14(5-7-19)11(20)3-2-8-21-14/h9,11,20H,2-8H2,1H3,(H,16,17,18)
• InChIKey: SRYRJBZMNZNHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986156
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.54607385
• LogD (pH = 7.4): 0.7044381
• Log P: 0.70692027
• 摩尔折射率: 79.6892 cm^3
• 极化性: 28.852968 Å^3
• 极化表面积: 70.51 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: 2
• Log P: 2.52
• LOG S: -3.51
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 2