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

• ChemBase编号: 696503
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1nccnc1C)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)c1nccnc1C)C1CC1
• InChI: InChI=1S/C18H24N4O3/c1-12-15(20-7-6-19-12)21-8-4-18(5-9-21)10-14(17(24)25)22(11-18)16(23)13-2-3-13/h6-7,13-14H,2-5,8-11H2,1H3,(H,24,25)
• InChIKey: SXWNMOWYXUUFGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4747274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5755486
• LogD (pH = 7.4): -2.928285
• Log P: 0.27485004
• 摩尔折射率: 91.5137 cm^3
• 极化性: 34.976246 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: 0.45
• LOG S: -2.1
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3