8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 596171
• 分子式: C13H15F3N4O
• 平均质量: 300.2796096
• 单一同位素质量: 300.11979578
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N4O/c14-13(15,16)9-1-4-17-11(19-9)20-5-2-12(3-6-20)7-10(21)18-8-12/h1,4H,2-3,5-8H2,(H,18,21)
• InChIKey: KHQZRKGHFPTQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(trifluoromethyl)-2-pyrimidinyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 12.369907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3160577
• LogD (pH = 7.4): 1.3165523
• Log P: 1.3165628
• 摩尔折射率: 70.363 cm^3
• 极化性: 25.447987 Å^3
• 极化表面积: 58.12 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: 0.96
• LOG S: -2.21
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2