8-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 730109
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(n[nH]c1)c1ccc(cc1)F)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C20H23FN4O3/c1-24-17(26)10-16(19(27)28)20(24)6-8-25(9-7-20)12-14-11-22-23-18(14)13-2-4-15(21)5-3-13/h2-5,11,16H,6-10,12H2,1H3,(H,22,23)(H,27,28)
• InChIKey: PWNDCCYPOQSCBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8769045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5558488
• LogD (pH = 7.4): -1.5717438
• Log P: -1.5507526
• 摩尔折射率: 101.8618 cm^3
• 极化性: 39.805508 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.09
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4