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

• ChemBase编号: 518913
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(nn(c1)C)C)CN1C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1cn(nc1C)C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H28N4O3/c1-13-15(10-21(2)20-13)11-23-12-19(9-16(23)18(25)26)5-7-22(8-6-19)17(24)14-3-4-14/h10,14,16H,3-9,11-12H2,1-2H3,(H,25,26)
• InChIKey: JIUSBJDQROJOOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0659639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1680493
• LogD (pH = 7.4): -2.1709979
• Log P: -2.1679938
• 摩尔折射率: 108.5315 cm^3
• 极化性: 37.537445 Å^3
• 极化表面积: 78.67 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: 1
• Log P: -0.11
• LOG S: -5.11
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4