1-[(2-methyl-1,3-oxazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane

• ChemBase编号: 465424
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: n1c(CN2C3(CCN(c4ncc(C(F)(F)F)cc4)CC3)CCC2)coc1C
• Canonical SMILES: Cc1occ(n1)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O/c1-14-24-16(13-27-14)12-26-8-2-5-18(26)6-9-25(10-7-18)17-4-3-15(11-23-17)19(20,21)22/h3-4,11,13H,2,5-10,12H2,1H3
• InChIKey: RNYIDOSOWFLPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)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): -0.04077899
• LogD (pH = 7.4): 1.8438466
• Log P: 2.5631967
• 摩尔折射率: 96.7391 cm^3
• 极化性: 35.63955 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.47
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4