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

• ChemBase编号: 792242
• 分子式: C21H26F3N5
• 平均质量: 405.4598496
• 单一同位素质量: 405.21403052
• SMILES: c1(cn(nc1)CC=C)CN1C2(CCN(c3ncc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N5/c1-2-9-29-16-17(13-26-29)15-28-10-3-6-20(28)7-11-27(12-8-20)19-5-4-18(14-25-19)21(22,23)24/h2,4-5,13-14,16H,1,3,6-12,15H2
• InChIKey: QNBLKCVEICBMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• 别名: 1-[(1-allyl-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): 0.26538965
• LogD (pH = 7.4): 1.9871745
• Log P: 3.5758786
• 摩尔折射率: 120.1773 cm^3
• 极化性: 39.888042 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.35
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6