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

• ChemBase编号: 355588
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cn(nc1)c1cc(F)ccc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1cnn(c1)c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C19H21FN4O3/c20-14-2-1-3-15(8-14)24-12-13(10-21-24)11-23-6-4-19(5-7-23)16(18(26)27)9-17(25)22-19/h1-3,8,10,12,16H,4-7,9,11H2,(H,22,25)(H,26,27)
• InChIKey: ZPSILCFMSUISCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5656955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0210073
• LogD (pH = 7.4): -2.1097932
• Log P: -2.0211189
• 摩尔折射率: 96.8752 cm^3
• 极化性: 37.320553 Å^3
• 极化表面积: 87.46 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: 0.21
• LOG S: -3.4
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4