7-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 350414
• 分子式: C16H13F3N4O3
• 平均质量: 366.2946296
• 单一同位素质量: 366.09397496
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1CC3(C(=O)NC(=O)C3)CC1)c2)C(F)(F)F
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C16H13F3N4O3/c17-16(18,19)13-20-9-2-1-8(5-10(9)21-13)12(25)23-4-3-15(7-23)6-11(24)22-14(15)26/h1-2,5H,3-4,6-7H2,(H,20,21)(H,22,24,26)
• InChIKey: UFPRUMKNMSIYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-{[2-(trifluoromethyl)-1H-benzimidazol-5-yl]carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 8.717007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6822981
• LogD (pH = 7.4): 0.66467446
• Log P: 0.6826918
• 摩尔折射率: 82.4299 cm^3
• 极化性: 31.4724 Å^3
• 极化表面积: 95.16 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: -0.2
• LOG S: -3.19
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2