2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 792101
• 分子式: C14H20FN5O
• 平均质量: 293.3399032
• 单一同位素质量: 293.16518851
• SMILES: n1c(N2CC3(C(=O)N(CCC3)C)CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C14H20FN5O/c1-16-11-10(15)8-17-13(18-11)20-7-5-14(9-20)4-3-6-19(2)12(14)21/h8H,3-7,9H2,1-2H3,(H,16,17,18)
• InChIKey: VFKLPBGWRZVTFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 17.69406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.840116
• LogD (pH = 7.4): 0.99597746
• Log P: 0.99841195
• 摩尔折射率: 80.4335 cm^3
• 极化性: 28.733253 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.4
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2