8-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 715881
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc(n[nH]1)C1CC1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1[nH]nc(c1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H22N4O3/c21-14-8-12(15(22)23)16(17-14)3-5-20(6-4-16)9-11-7-13(19-18-11)10-1-2-10/h7,10,12H,1-6,8-9H2,(H,17,21)(H,18,19)(H,22,23)
• InChIKey: VGYKICKMYMLKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6164622
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.086746
• LogD (pH = 7.4): -3.3220434
• Log P: -3.0934014
• 摩尔折射率: 83.8527 cm^3
• 极化性: 32.118656 Å^3
• 极化表面积: 98.32 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: -0.58
• LOG S: -2.34
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4