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

• ChemBase编号: 494277
• 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(cc1)c1ccc(cc1)Cl)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1ccc(o1)c1ccc(cc1)Cl)C(=O)OC
• InChI: InChI=1S/C22H25ClN2O5/c1-28-21(27)18-13-20(26)25(29-2)22(18)9-11-24(12-10-22)14-17-7-8-19(30-17)15-3-5-16(23)6-4-15/h3-8,18H,9-14H2,1-2H3
• InChIKey: SAEVYKOPMZPOMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-{[5-(4-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): -0.518055
• LogD (pH = 7.4): 1.2518065
• Log P: 2.2262814
• 摩尔折射率: 111.5225 cm^3
• 极化性: 44.864204 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: 2.81
• LOG S: -4.75
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6