7-methyl-3-[4-(trifluoromethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 765259
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O2/c1-23-10-2-9-22-16(26)17(23)7-11-24(12-8-17)15(25)13-3-5-14(6-4-13)18(19,20)21/h3-6H,2,7-12H2,1H3,(H,22,26)
• InChIKey: XGXSQJLEHZUNKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[4-(trifluoromethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[4-(trifluoromethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[4-(trifluoromethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.93987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0244734
• LogD (pH = 7.4): 0.68956
• Log P: 1.1871916
• 摩尔折射率: 92.0943 cm^3
• 极化性: 33.98554 Å^3
• 极化表面积: 52.65 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: 0.88
• LOG S: -2.65
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2