1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane

• ChemBase编号: 605529
• 分子式: C20H26F3N5
• 平均质量: 393.4491496
• 单一同位素质量: 393.21403052
• SMILES: c1(cn(nc1)CC)CN1C2(CCN(c3ncc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H26F3N5/c1-2-28-15-16(12-25-28)14-27-9-3-6-19(27)7-10-26(11-8-19)18-5-4-17(13-24-18)20(21,22)23/h4-5,12-13,15H,2-3,6-11,14H2,1H3
• InChIKey: TWJZBJMEWJLCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• 别名: 1-[(1-ethyl-1H-pyrazol-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): -0.09534337
• LogD (pH = 7.4): 1.638214
• Log P: 3.2014368
• 摩尔折射率: 115.7632 cm^3
• 极化性: 38.235016 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.01
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5