methyl 8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 598154
• 分子式: C22H27ClN2O5
• 平均质量: 434.91318
• 单一同位素质量: 434.16084965
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)C1(c3ccc(cc3)Cl)CCC1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)C1(CCC1)c1ccc(cc1)Cl)C(=O)OC
• InChI: InChI=1S/C22H27ClN2O5/c1-29-19(27)17-14-18(26)25(30-2)22(17)10-12-24(13-11-22)20(28)21(8-3-9-21)15-4-6-16(23)7-5-15/h4-7,17H,3,8-14H2,1-2H3
• InChIKey: WOABENOUKYGZOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.876945
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0154126
• LogD (pH = 7.4): 2.0154128
• Log P: 2.0154128
• 摩尔折射率: 110.3727 cm^3
• 极化性: 43.430973 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.5
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5