7-(2-methoxyethyl)-2-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 842083
• 分子式: C15H21F3N4O3
• 平均质量: 362.3474496
• 单一同位素质量: 362.15657521
• SMILES: c1(nc(on1)CN1CC2(C(=O)N(CCC2)CCOC)CC1)C(F)(F)F
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N4O3/c1-24-8-7-22-5-2-3-14(13(22)23)4-6-21(10-14)9-11-19-12(20-25-11)15(16,17)18/h2-10H2,1H3
• InChIKey: YPBNMMCCTNGHGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.05474676
• LogD (pH = 7.4): 1.2367643
• Log P: 1.3548429
• 摩尔折射率: 83.8348 cm^3
• 极化性: 30.895472 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: 1.28
• LOG S: -2.94
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6