methyl 8-[(5-methylfuran-2-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 513940
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(o1)C)C(=O)OC
• InChI: InChI=1S/C19H26N2O5/c1-4-11-25-21-17(22)12-16(18(23)24-3)19(21)7-9-20(10-8-19)13-15-6-5-14(2)26-15/h4-6,16H,1,7-13H2,2-3H3
• InChIKey: UTFZLEVSSHHRGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(5-methylfuran-2-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(5-methylfuran-2-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-[(5-methyl-2-furyl)methyl]-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): -1.5328623
• LogD (pH = 7.4): 0.23635101
• Log P: 0.9858215
• 摩尔折射率: 96.0164 cm^3
• 极化性: 37.280384 Å^3
• 极化表面积: 72.22 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: 1.62
• LOG S: -3.23
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 7