2-(2-methoxyethyl)-9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 731638
• 分子式: C16H23F3N4O3
• 平均质量: 376.3740296
• 单一同位素质量: 376.17222528
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)CC2)CCOC)CC1)C(F)(F)F
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2onc(n2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C16H23F3N4O3/c1-25-9-8-23-11-15(3-2-13(23)24)4-6-22(7-5-15)10-12-20-14(21-26-12)16(17,18)19/h2-11H2,1H3
• InChIKey: NHPVGBWFXQHREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48957562
• LogD (pH = 7.4): 1.2873304
• Log P: 1.3176206
• 摩尔折射率: 88.384 cm^3
• 极化性: 32.696697 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.0
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6