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

• ChemBase编号: 620707
• 分子式: C23H28N4O5
• 平均质量: 440.49222
• 单一同位素质量: 440.20597002
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(CC2)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(cc1)Oc1ncccn1)C(=O)OC
• InChI: InChI=1S/C23H28N4O5/c1-3-31-27-20(28)15-19(21(29)30-2)23(27)9-13-26(14-10-23)16-17-5-7-18(8-6-17)32-22-24-11-4-12-25-22/h4-8,11-12,19H,3,9-10,13-16H2,1-2H3
• InChIKey: TWWBHUGFPAVFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-2-oxo-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-2-oxo-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-2-oxo-8-[4-(2-pyrimidinyloxy)benzyl]-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): -0.89550817
• LogD (pH = 7.4): 0.87231594
• Log P: 1.6071345
• 摩尔折射率: 116.9128 cm^3
• 极化性: 45.58566 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.62
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8