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

• ChemBase编号: 529729
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)CC(CC)CC
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)CC(CC)CC)C(=O)OC
• InChI: InChI=1S/C19H32N2O4/c1-5-12-25-21-17(22)13-16(18(23)24-4)19(21)8-10-20(11-9-19)14-15(6-2)7-3/h5,15-16H,1,6-14H2,2-4H3
• InChIKey: ZZROBXQGFHBPSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(2-ethylbutyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(2-ethylbutyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(2-ethylbutyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2623234
• LogD (pH = 7.4): -0.016745808
• Log P: 2.134981
• 摩尔折射率: 96.8094 cm^3
• 极化性: 38.229343 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.37
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9