N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 787026
• 分子式: C18H22ClNO3S
• 平均质量: 367.89018
• 单一同位素质量: 367.10089225
• SMILES: C1(C2(OC(=O)C1)CCCCC2)C(=O)NCCSc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CC(=O)OC21CCCCC2)NCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClNO3S/c19-13-4-6-14(7-5-13)24-11-10-20-17(22)15-12-16(21)23-18(15)8-2-1-3-9-18/h4-7,15H,1-3,8-12H2,(H,20,22)
• InChIKey: BVYNLTZIQFZEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-{2-[(4-chlorophenyl)thio]ethyl}-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.780904
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4422731
• LogD (pH = 7.4): 3.4422731
• Log P: 3.4422731
• 摩尔折射率: 95.8726 cm^3
• 极化性: 37.877296 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.79
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5