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

• ChemBase编号: 584042
• 分子式: C18H25F3N4O3
• 平均质量: 402.4113096
• 单一同位素质量: 402.18787534
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1)C(F)(F)F
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N4O3/c19-18(20,21)16-22-14(28-23-16)11-24-7-5-17(6-8-24)4-3-15(26)25(12-17)10-13-2-1-9-27-13/h13H,1-12H2
• InChIKey: CMZUQUGSFYQSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-9-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(tetrahydrofuran-2-ylmethyl)-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): 0.9253594
• LogD (pH = 7.4): 1.7231143
• Log P: 1.7534045
• 摩尔折射率: 95.5952 cm^3
• 极化性: 35.61493 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.18
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5