methyl 8-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 386013
• 分子式: C22H25ClN2O6
• 平均质量: 448.8967
• 单一同位素质量: 448.14011421
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(Cc1c(=O)c3c(oc1)ccc(c3)Cl)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1coc2c(c1=O)cc(cc2)Cl)C(=O)OC
• InChI: InChI=1S/C22H25ClN2O6/c1-3-31-25-19(26)11-17(21(28)29-2)22(25)6-8-24(9-7-22)12-14-13-30-18-5-4-15(23)10-16(18)20(14)27/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3
• InChIKey: PYSXCJSBAPKXKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(6-chloro-4-oxochromen-3-yl)methyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.869179
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.15531594
• LogD (pH = 7.4): 1.4232049
• Log P: 1.5339801
• 摩尔折射率: 113.4125 cm^3
• 极化性: 44.25303 Å^3
• 极化表面积: 85.38 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: 7
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.66
• 极化表面积: 89.29 Å^2
• 可自由旋转的化学键: 6