8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 538940
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: n1(ncc(c1)CN1CCC2(CC(=O)NC2)CC1)c1c(F)cccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C18H21FN4O/c19-15-3-1-2-4-16(15)23-12-14(10-21-23)11-22-7-5-18(6-8-22)9-17(24)20-13-18/h1-4,10,12H,5-9,11,13H2,(H,20,24)
• InChIKey: JEAJTAZYIZQHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.364311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2789409
• LogD (pH = 7.4): 0.49519873
• Log P: 1.3594617
• 摩尔折射率: 90.8432 cm^3
• 极化性: 34.91579 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3