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

• ChemBase编号: 529135
• 分子式: C18H25F3N4O2
• 平均质量: 386.4119096
• 单一同位素质量: 386.19296072
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)CC2)C2CCCC2)CC1)C(F)(F)F
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N4O2/c19-18(20,21)16-22-14(27-23-16)11-24-9-7-17(8-10-24)6-5-15(26)25(12-17)13-3-1-2-4-13/h13H,1-12H2
• InChIKey: OIYLRIPLCNERLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8849033
• LogD (pH = 7.4): 2.6826584
• Log P: 2.7129488
• 摩尔折射率: 93.7537 cm^3
• 极化性: 34.846344 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.34
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4