8-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 768098
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1CCC3(CC(=O)NC3)CC1)c2)C(F)(F)F
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c18-17(19,20)15-22-11-2-1-10(7-12(11)23-15)14(26)24-5-3-16(4-6-24)8-13(25)21-9-16/h1-2,7H,3-6,8-9H2,(H,21,25)(H,22,23)
• InChIKey: WABJNGVGFKIUAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[2-(trifluoromethyl)-1H-benzimidazol-5-yl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 8.735424
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0288051
• LogD (pH = 7.4): 1.0120258
• Log P: 1.0291884
• 摩尔折射率: 86.9556 cm^3
• 极化性: 33.114693 Å^3
• 极化表面积: 78.09 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: 2
• Log P: -0.47
• LOG S: -2.78
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2