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

• ChemBase编号: 328743
• 分子式: C22H25ClN2O5
• 平均质量: 432.8973
• 单一同位素质量: 432.14519959
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1ccc(o1)c1ccccc1Cl)C(=O)OC
• InChI: InChI=1S/C22H25ClN2O5/c1-28-21(27)17-13-20(26)25(29-2)22(17)9-11-24(12-10-22)14-15-7-8-19(30-15)16-5-3-4-6-18(16)23/h3-8,17H,9-14H2,1-2H3
• InChIKey: XHIYGPIHDQVAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-{[5-(2-chlorophenyl)-2-furyl]methyl}-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876966
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4841817
• LogD (pH = 7.4): 1.2879953
• Log P: 2.2262814
• 摩尔折射率: 111.5225 cm^3
• 极化性: 44.877777 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.68
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6