methyl 8-[3-(5-methylfuran-2-yl)butyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 760480
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)CCC(c1ccc(o1)C)C)C(=O)OC
• InChI: InChI=1S/C22H32N2O5/c1-5-14-28-24-20(25)15-18(21(26)27-4)22(24)9-12-23(13-10-22)11-8-16(2)19-7-6-17(3)29-19/h5-7,16,18H,1,8-15H2,2-4H3
• InChIKey: CSCAKEHLWBVKKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[3-(5-methylfuran-2-yl)butyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[3-(5-methylfuran-2-yl)butyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-[3-(5-methyl-2-furyl)butyl]-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): -1.1433088
• LogD (pH = 7.4): 0.54051185
• Log P: 1.9281167
• 摩尔折射率: 109.998 cm^3
• 极化性: 42.71127 Å^3
• 极化表面积: 72.22 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: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.75
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 9