2-acetyl-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 567252
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1n[nH]cc1)CC2)C(=O)C
• Canonical SMILES: O=C(c1cc[nH]n1)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C15H20N4O4/c1-10(20)19-9-15(8-12(19)14(22)23)3-6-18(7-4-15)13(21)11-2-5-16-17-11/h2,5,12H,3-4,6-9H2,1H3,(H,16,17)(H,22,23)
• InChIKey: UXCJFPSPQNGGBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(1H-pyrazol-3-ylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4672658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7534974
• LogD (pH = 7.4): -4.1155415
• Log P: -0.7300187
• 摩尔折射率: 81.2819 cm^3
• 极化性: 30.649513 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.4
• LOG S: -0.8
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 2