prop-2-en-1-yl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase编号: 647663
• 分子式: C12H18N2O3
• 平均质量: 238.28292
• 单一同位素质量: 238.13174245
• SMILES: N1(C(=O)OCC=C)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: C=CCOC(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C12H18N2O3/c1-2-7-17-11(16)14-5-3-12(4-6-14)8-10(15)13-9-12/h2H,1,3-9H2,(H,13,15)
• InChIKey: YFFIYMHEKMMOBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC传统名: prop-2-en-1-yl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• 别名: allyl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

理论计算性质

JChem

• Acid pKa: 14.366336
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.016096706
• LogD (pH = 7.4): -0.016096668
• Log P: -0.016096625
• 摩尔折射率: 62.71 cm^3
• 极化性: 24.286964 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.31
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3