9-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 556401
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C20H23FN4O2/c1-24-13-20(7-6-18(24)26)8-10-25(11-9-20)19(27)17-12-16(22-23-17)14-4-2-3-5-15(14)21/h2-5,12H,6-11,13H2,1H3,(H,22,23)
• InChIKey: WWSVTZISAGDKDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.047649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5556172
• LogD (pH = 7.4): 1.5463161
• Log P: 1.5557443
• 摩尔折射率: 100.6374 cm^3
• 极化性: 38.76558 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.71
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2