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

• ChemBase编号: 864654
• 分子式: C21H28F3N5
• 平均质量: 407.4757296
• 单一同位素质量: 407.22968058
• SMILES: c1(c(nn(c1)CC)C)CN1C2(CCN(c3ncc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C21H28F3N5/c1-3-29-15-17(16(2)26-29)14-28-10-4-7-20(28)8-11-27(12-9-20)19-6-5-18(13-25-19)21(22,23)24/h5-6,13,15H,3-4,7-12,14H2,1-2H3
• InChIKey: HRNRNDNEGXNYGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• 别名: 1-[(1-ethyl-3-methyl-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): -0.052774183
• LogD (pH = 7.4): 1.5917199
• Log P: 3.3328068
• 摩尔折射率: 120.3547 cm^3
• 极化性: 39.985363 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: 3.92
• LOG S: -4.51
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5