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

• ChemBase编号: 336958
• 分子式: C22H30N2O6
• 平均质量: 418.4834
• 单一同位素质量: 418.21038669
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC2(CC1)C(CC(=O)N2OCC=C)C(=O)OC
• InChI: InChI=1S/C22H30N2O6/c1-3-13-30-24-20(26)15-19(21(27)28-2)22(24)8-10-23(11-9-22)16-17-4-6-18(7-5-17)29-14-12-25/h3-7,19,25H,1,8-16H2,2H3
• InChIKey: JLXWSPNRJCIHOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6947479
• LogD (pH = 7.4): 0.07790882
• Log P: 0.8782402
• 摩尔折射率: 111.2313 cm^3
• 极化性: 43.61803 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.05
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 10