N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 457083
• 分子式: C26H33FN4O
• 平均质量: 436.5648232
• 单一同位素质量: 436.26383992
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1cn(nc1)c1ccc(cc1)F)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cnn(c1)c1ccc(cc1)F)NCCC1=CCCCC1
• InChI: InChI=1S/C26H33FN4O/c27-22-6-8-23(9-7-22)31-19-21(17-29-31)18-30-14-11-26(12-15-30)16-24(26)25(32)28-13-10-20-4-2-1-3-5-20/h4,6-9,17,19,24H,1-3,5,10-16,18H2,(H,28,32)
• InChIKey: NDJJQTJOQRITGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.723628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2804495
• LogD (pH = 7.4): 3.0519674
• Log P: 3.8316662
• 摩尔折射率: 126.7741 cm^3
• 极化性: 48.664356 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7