7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 619960
• 分子式: C13H11ClF3N3O2
• 平均质量: 333.6935496
• 单一同位素质量: 333.04918895
• SMILES: C12(C(=O)NC(=O)C1)CN(c1ncc(C(F)(F)F)cc1Cl)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H11ClF3N3O2/c14-8-3-7(13(15,16)17)5-18-10(8)20-2-1-12(6-20)4-9(21)19-11(12)22/h3,5H,1-2,4,6H2,(H,19,21,22)
• InChIKey: OVRHAGBXNKCFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 9.11027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.80514
• LogD (pH = 7.4): 1.8014277
• Log P: 1.80977
• 摩尔折射率: 72.5604 cm^3
• 极化性: 26.638487 Å^3
• 极化表面积: 62.3 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: 2.84
• LOG S: -3.6
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2