8-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 825687
• 分子式: C14H15ClF3N3O
• 平均质量: 333.7366096
• 单一同位素质量: 333.08557446
• SMILES: c1(ncc(C(F)(F)F)cc1Cl)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H15ClF3N3O/c15-10-5-9(14(16,17)18)7-19-12(10)21-3-1-13(2-4-21)6-11(22)20-8-13/h5,7H,1-4,6,8H2,(H,20,22)
• InChIKey: VPWVADCKCDFACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.24217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1516354
• LogD (pH = 7.4): 2.1562073
• Log P: 2.1562665
• 摩尔折射率: 77.0861 cm^3
• 极化性: 28.240217 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.33
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1