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

• ChemBase编号: 325766
• 分子式: C24H27ClN2O5
• 平均质量: 458.93458
• 单一同位素质量: 458.16084965
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(o1)c1ccccc1Cl)C(=O)OC
• InChI: InChI=1S/C24H27ClN2O5/c1-3-14-31-27-22(28)15-19(23(29)30-2)24(27)10-12-26(13-11-24)16-17-8-9-21(32-17)18-6-4-5-7-20(18)25/h3-9,19H,1,10-16H2,2H3
• InChIKey: OQCURPWOFMFUCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-{[5-(2-chlorophenyl)furan-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-(2-chlorophenyl)furan-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-(2-chlorophenyl)-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): 0.24706838
• LogD (pH = 7.4): 2.0192454
• Log P: 2.9575312
• 摩尔折射率: 120.6852 cm^3
• 极化性: 48.30731 Å^3
• 极化表面积: 72.22 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: 6
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.58
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 8