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

• ChemBase编号: 357011
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1c[nH]nc1c1ccc(cc1)F)CCNCC2
• InChI: InChI=1S/C19H23FN4O2/c20-15-3-1-13(2-4-15)17-14(10-22-23-17)11-24-12-19(5-7-21-8-6-19)9-16(24)18(25)26/h1-4,10,16,21H,5-9,11-12H2,(H,22,23)(H,25,26)
• InChIKey: CZUMCIQVWQGRSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0862803
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.832029
• LogD (pH = 7.4): -2.8742754
• Log P: -0.7490425
• 摩尔折射率: 96.7395 cm^3
• 极化性: 38.25467 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 1.25
• LOG S: -4.95
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4