8-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 847137
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O3/c1-13-17(14(2)25(23-13)16-6-4-15(21)5-7-16)18(26)24-10-3-8-20(9-11-24)12-22-19(27)28-20/h4-7H,3,8-12H2,1-2H3,(H,22,27)
• InChIKey: JRSXXIUMSZBLCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.828953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7494173
• LogD (pH = 7.4): 1.7496083
• Log P: 1.7496122
• 摩尔折射率: 102.2635 cm^3
• 极化性: 38.666565 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.83
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2