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

• ChemBase编号: 394859
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H28N4O3/c1-2-23-12-14(10-20-23)11-22-13-19(9-16(22)18(25)26)5-7-21(8-6-19)17(24)15-3-4-15/h10,12,15-16H,2-9,11,13H2,1H3,(H,25,26)
• InChIKey: STUBHBKHOPOLGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.546514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9419096
• LogD (pH = 7.4): -1.9476184
• Log P: -1.9419532
• 摩尔折射率: 108.6886 cm^3
• 极化性: 37.615055 Å^3
• 极化表面积: 78.67 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: -0.04
• LOG S: -5.17
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5