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

• ChemBase编号: 720383
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)C/C=C/c1ccccc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)C/C=C/c1ccccc1)C(=O)OC
• InChI: InChI=1S/C22H28N2O4/c1-3-16-28-24-20(25)17-19(21(26)27-2)22(24)11-14-23(15-12-22)13-7-10-18-8-5-4-6-9-18/h3-10,19H,1,11-17H2,2H3/b10-7+
• InChIKey: PSDFULHWTJZCCT-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-8-[(2E)-3-phenylprop-2-en-1-yl]-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 2-oxo-8-[(2E)-3-phenylprop-2-en-1-yl]-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-2-oxo-8-[(2E)-3-phenyl-2-propen-1-yl]-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): -0.152752
• LogD (pH = 7.4): 1.6137244
• Log P: 2.3359292
• 摩尔折射率: 108.7944 cm^3
• 极化性: 42.119247 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.33
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8