N-[1-(4-chlorophenyl)cyclobutyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 732423
• 分子式: C20H24ClNO3
• 平均质量: 361.86246
• 单一同位素质量: 361.14447131
• SMILES: C1(C(=O)NC2(c3ccc(cc3)Cl)CCC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)NC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClNO3/c21-15-7-5-14(6-8-15)19(9-4-10-19)22-18(24)16-13-17(23)25-20(16)11-2-1-3-12-20/h5-8,16H,1-4,9-13H2,(H,22,24)
• InChIKey: YUGSWMGTWIIDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)cyclobutyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)cyclobutyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-[1-(4-chlorophenyl)cyclobutyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.067265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8303955
• LogD (pH = 7.4): 3.8303947
• Log P: 3.8303957
• 摩尔折射率: 95.1359 cm^3
• 极化性: 37.776085 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.13
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 3