1,9-dimethyl-4-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 410861
• 分子式: C15H22F3N5O2
• 平均质量: 361.3626896
• 单一同位素质量: 361.17255963
• SMILES: c1(nc(on1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C)C(F)(F)F
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C15H22F3N5O2/c1-21-6-5-14(4-3-12(21)24)10-23(8-7-22(14)2)9-11-19-13(20-25-11)15(16,17)18/h3-10H2,1-2H3
• InChIKey: CIEYYHFGJNJJIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.025985
• LogD (pH = 7.4): -0.23472108
• Log P: 0.7299712
• 摩尔折射率: 85.8393 cm^3
• 极化性: 31.640266 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.51
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3