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

• ChemBase编号: 389475
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)c2nccnc2)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1nccnc1)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C18H22N4O4/c23-15(12-1-2-12)21-7-3-18(4-8-21)9-14(17(25)26)22(11-18)16(24)13-10-19-5-6-20-13/h5-6,10,12,14H,1-4,7-9,11H2,(H,25,26)
• InChIKey: PEUJPDVJGMGXDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-(2-pyrazinylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1690354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9962163
• LogD (pH = 7.4): -4.1405077
• Log P: -0.68975127
• 摩尔折射率: 90.6799 cm^3
• 极化性: 34.97252 Å^3
• 极化表面积: 103.7 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: 6
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.84
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3