1-[(1-methyl-1H-pyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane

• ChemBase编号: 505739
• 分子式: C23H26F3N5
• 平均质量: 429.4812496
• 单一同位素质量: 429.21403052
• SMILES: c1(C(F)(F)F)c2c(c(N3CCC4(N(Cc5cn(nc5)C)CCC4)CC3)ccn2)ccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC21CCN(CC2)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C23H26F3N5/c1-29-15-17(14-28-29)16-31-11-3-7-22(31)8-12-30(13-9-22)20-6-10-27-21-18(20)4-2-5-19(21)23(24,25)26/h2,4-6,10,14-15H,3,7-9,11-13,16H2,1H3
• InChIKey: SPBKNAGOYQXKPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-8-[8-(trifluoromethyl)quinolin-4-yl]-1,8-diazaspiro[4.5]decane
• 别名: 4-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}-8-(trifluoromethyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5711336
• LogD (pH = 7.4): 1.6974722
• Log P: 3.6254983
• 摩尔折射率: 126.7793 cm^3
• 极化性: 43.807728 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.87
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4