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

• ChemBase编号: 537341
• 分子式: C21H26N2O6
• 平均质量: 402.44094
• 单一同位素质量: 402.17908656
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)c1cc(OCC=C)ccc1)CC2
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC2(CC1)C(CC(=O)N2OC)C(=O)OC
• InChI: InChI=1S/C21H26N2O6/c1-4-12-29-16-7-5-6-15(13-16)19(25)22-10-8-21(9-11-22)17(20(26)27-2)14-18(24)23(21)28-3/h4-7,13,17H,1,8-12,14H2,2-3H3
• InChIKey: BLWHNUYZBSPISD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-2-oxo-8-[3-(prop-2-en-1-yloxy)benzoyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-2-oxo-8-[3-(prop-2-en-1-yloxy)benzoyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[3-(allyloxy)benzoyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876945
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9249378
• LogD (pH = 7.4): 0.9249379
• Log P: 0.9249379
• 摩尔折射率: 105.2681 cm^3
• 极化性: 40.658356 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.35
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7