5-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 500856
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12c(nn(c1CCC(C2)N1CCC2(CC(=O)NC2)CC1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC2(CC1)CNC(=O)C2)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-2-7-23-15-4-3-13(10-14(15)17(21-23)18(25)26)22-8-5-19(6-9-22)11-16(24)20-12-19/h13H,2-12H2,1H3,(H,20,24)(H,25,26)
• InChIKey: OOXSMAHGSKKZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9235067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6530948
• LogD (pH = 7.4): -1.6595583
• Log P: -1.6526482
• 摩尔折射率: 109.6926 cm^3
• 极化性: 37.452843 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: 0.3
• LOG S: -3.39
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4