2-cyclopropanecarbonyl-8-(3,6-dimethylpyrazin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 625180
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1nc(cnc1C)C)CC2
• Canonical SMILES: Cc1cnc(c(n1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)C
• InChI: InChI=1S/C19H26N4O3/c1-12-10-20-13(2)16(21-12)22-7-5-19(6-8-22)9-15(18(25)26)23(11-19)17(24)14-3-4-14/h10,14-15H,3-9,11H2,1-2H3,(H,25,26)
• InChIKey: ZBGVMKXHBRCJIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-(3,6-dimethylpyrazin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-(3,6-dimethylpyrazin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(3,6-dimethyl-2-pyrazinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5299776
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.429268
• LogD (pH = 7.4): -2.7924387
• Log P: 0.30990204
• 摩尔折射率: 96.1052 cm^3
• 极化性: 36.734318 Å^3
• 极化表面积: 86.63 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: 1
• Log P: 0.91
• LOG S: -2.59
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3