1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane

• ChemBase编号: 510413
• 分子式: C20H25F3N4O
• 平均质量: 394.4339096
• 单一同位素质量: 394.1980461
• SMILES: C(c1cnc(N2CCC3(N(Cc4onc(c4)CC)CCC3)CC2)cc1)(F)(F)F
• Canonical SMILES: CCc1noc(c1)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N4O/c1-2-16-12-17(28-25-16)14-27-9-3-6-19(27)7-10-26(11-8-19)18-5-4-15(13-24-18)20(21,22)23/h4-5,12-13H,2-3,6-11,14H2,1H3
• InChIKey: WVLMIIWUWJHHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• 别名: 1-[(3-ethyl-5-isoxazolyl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39688292
• LogD (pH = 7.4): 2.2280211
• Log P: 3.5332212
• 摩尔折射率: 102.6491 cm^3
• 极化性: 37.460842 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.34
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5