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

• ChemBase编号: 488289
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1c(OCC=C)cccc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccccc1OCC=C)C(=O)OC
• InChI: InChI=1S/C23H30N2O5/c1-4-14-29-20-9-7-6-8-18(20)17-24-12-10-23(11-13-24)19(22(27)28-3)16-21(26)25(23)30-15-5-2/h4-9,19H,1-2,10-17H2,3H3
• InChIKey: ZGLQPDBAZHNDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-{[2-(prop-2-en-1-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-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-[2-(allyloxy)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): -0.1624195
• LogD (pH = 7.4): 1.6011338
• Log P: 2.299592
• 摩尔折射率: 114.1017 cm^3
• 极化性: 44.568546 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: 2.72
• LOG S: -4.54
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 10