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

• ChemBase编号: 566703
• 分子式: C27H32N2O5
• 平均质量: 464.55338
• 单一同位素质量: 464.23112213
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(cc1)OCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C27H32N2O5/c1-3-17-34-29-25(30)18-24(26(31)32-2)27(29)13-15-28(16-14-27)19-21-9-11-23(12-10-21)33-20-22-7-5-4-6-8-22/h3-12,24H,1,13-20H2,2H3
• InChIKey: ISGQTMLDCGESAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-{[4-(benzyloxy)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-(benzyloxy)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-(benzyloxy)benzyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7213428
• LogD (pH = 7.4): 2.4939303
• Log P: 3.2928154
• 摩尔折射率: 129.5516 cm^3
• 极化性: 50.708923 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 3.57
• LOG S: -5.63
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 10