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

• ChemBase编号: 731840
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(c(CN2CCC3(CN(C(C(=O)O)C3)CCC)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H26N4O4/c1-2-5-21-11-17(8-13(21)15(22)23)3-6-20(7-4-17)10-12-9-18-19-14(12)16(24)25/h9,13H,2-8,10-11H2,1H3,(H,18,19)(H,22,23)(H,24,25)
• InChIKey: UNZMRNKIDLLGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-carboxy-1H-pyrazol-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(3-carboxy-1H-pyrazol-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(3-carboxy-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: 1.5150119
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.238929
• LogD (pH = 7.4): -4.2702084
• Log P: -4.2386866
• 摩尔折射率: 93.2104 cm^3
• 极化性: 35.588737 Å^3
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.25
• LOG S: -4.04
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 6