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

• ChemBase编号: 766484
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1n[nH]cc1)CC2
• Canonical SMILES: O=C(c1cc[nH]n1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c22-14(11-1-2-11)21-10-17(9-13(21)16(24)25)4-7-20(8-5-17)15(23)12-3-6-18-19-12/h3,6,11,13H,1-2,4-5,7-10H2,(H,18,19)(H,24,25)
• InChIKey: QYJHEQGAJRHLTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5091915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9334034
• LogD (pH = 7.4): -3.323463
• Log P: 0.04977756
• 摩尔折射率: 88.6811 cm^3
• 极化性: 33.588875 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.03
• LOG S: -1.3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3