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

• ChemBase编号: 825950
• 分子式: C22H26N4O5
• 平均质量: 426.46564
• 单一同位素质量: 426.19031995
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(CC2)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1ccc(cc1)Oc1ncccn1)C(=O)OC
• InChI: InChI=1S/C22H26N4O5/c1-29-20(28)18-14-19(27)26(30-2)22(18)8-12-25(13-9-22)15-16-4-6-17(7-5-16)31-21-23-10-3-11-24-21/h3-7,10-11,18H,8-9,12-15H2,1-2H3
• InChIKey: PIRLQCUPZIJXFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-2-oxo-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-2-oxo-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-2-oxo-8-[4-(2-pyrimidinyloxy)benzyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876966
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2523162
• LogD (pH = 7.4): 0.5155079
• Log P: 1.2503265
• 摩尔折射率: 112.1642 cm^3
• 极化性: 43.751297 Å^3
• 极化表面积: 94.09 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: 8
• 质子供体: 0
• Log P: 0.88
• LOG S: -3.06
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 7