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

• ChemBase编号: 837796
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cn(nc1)C)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1cnn(c1)C
• InChI: InChI=1S/C17H28N4O2/c1-3-6-21-13-17(9-15(21)16(22)23)4-7-20(8-5-17)12-14-10-18-19(2)11-14/h10-11,15H,3-9,12-13H2,1-2H3,(H,22,23)
• InChIKey: BNFQXNQRYBQUSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1350741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.321895
• LogD (pH = 7.4): -2.574687
• Log P: -1.4857125
• 摩尔折射率: 101.5422 cm^3
• 极化性: 34.946278 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -4.14
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5