methyl 8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 435210
• 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(CC2)C/C=C/c1c(OC)cccc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)C/C=C/c1ccccc1OC)C(=O)OC
• InChI: InChI=1S/C23H30N2O5/c1-4-16-30-25-21(26)17-19(22(27)29-3)23(25)11-14-24(15-12-23)13-7-9-18-8-5-6-10-20(18)28-2/h4-10,19H,1,11-17H2,2-3H3/b9-7+
• InChIKey: WLYIANLHKVFGRF-VQHVLOKHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-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): -0.09706825
• LogD (pH = 7.4): 1.6333324
• Log P: 2.178258
• 摩尔折射率: 115.2576 cm^3
• 极化性: 44.645382 Å^3
• 极化表面积: 68.31 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: 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: 9