methyl 1-ethoxy-2-oxo-8-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 557821
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(Cc1n(c3ncccn3)ccc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1cccn1c1ncccn1)C(=O)OC
• InChI: InChI=1S/C21H27N5O4/c1-3-30-26-18(27)14-17(19(28)29-2)21(26)7-12-24(13-8-21)15-16-6-4-11-25(16)20-22-9-5-10-23-20/h4-6,9-11,17H,3,7-8,12-15H2,1-2H3
• InChIKey: YWBSEAZIHZEXRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-2-oxo-8-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-2-oxo-8-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-2-oxo-8-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.869179
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3696129
• LogD (pH = 7.4): 0.37819517
• Log P: 0.9883671
• 摩尔折射率: 120.3019 cm^3
• 极化性: 42.57581 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.99
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7