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

• ChemBase编号: 325512
• 分子式: C24H28N4O5
• 平均质量: 452.50292
• 单一同位素质量: 452.20597002
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(cc1)Oc1ncccn1)C(=O)OC
• InChI: InChI=1S/C24H28N4O5/c1-3-15-32-28-21(29)16-20(22(30)31-2)24(28)9-13-27(14-10-24)17-18-5-7-19(8-6-18)33-23-25-11-4-12-26-23/h3-8,11-12,20H,1,9-10,13-17H2,2H3
• InChIKey: XUGSAFBJAZAZOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5210661
• LogD (pH = 7.4): 1.2467579
• Log P: 1.9815763
• 摩尔折射率: 121.3269 cm^3
• 极化性: 47.175438 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.96
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 9