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

• ChemBase编号: 321431
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: c1(nc(on1)CN1CC2(C(=O)N(CC3CCC3)CCC2)CC1)C(F)(F)F
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1onc(n1)C(F)(F)F)CC1CCC1
• InChI: InChI=1S/C17H23F3N4O2/c18-17(19,20)14-21-13(26-22-14)10-23-8-6-16(11-23)5-2-7-24(15(16)25)9-12-3-1-4-12/h12H,1-11H2
• InChIKey: IMWOMAORJYTWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2380165
• LogD (pH = 7.4): 2.5295286
• Log P: 2.6476073
• 摩尔折射率: 89.3343 cm^3
• 极化性: 33.036907 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.25
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5