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

• ChemBase编号: 516763
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cc(OC)ccc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cccc(c1)OC)C(=O)OC
• InChI: InChI=1S/C21H28N2O5/c1-4-12-28-23-19(24)14-18(20(25)27-3)21(23)8-10-22(11-9-21)15-16-6-5-7-17(13-16)26-2/h4-7,13,18H,1,8-12,14-15H2,2-3H3
• InChIKey: UCWYWNCSIGLZER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(3-methoxyphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(3-methoxyphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(3-methoxybenzyl)-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): -1.0208303
• LogD (pH = 7.4): 0.75246876
• Log P: 1.5683422
• 摩尔折射率: 104.939 cm^3
• 极化性: 41.137486 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.67
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8