N-[2-(benzylsulfanyl)ethyl]-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 822030
• 分子式: C19H25NO3S
• 平均质量: 347.4717
• 单一同位素质量: 347.15551467
• SMILES: C1(C2(OC(=O)C1)CCCCC2)C(=O)NCCSCc1ccccc1
• Canonical SMILES: O=C(C1CC(=O)OC21CCCCC2)NCCSCc1ccccc1
• InChI: InChI=1S/C19H25NO3S/c21-17-13-16(19(23-17)9-5-2-6-10-19)18(22)20-11-12-24-14-15-7-3-1-4-8-15/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,20,22)
• InChIKey: PGBOLJOSGKGKHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.661933
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0810401
• LogD (pH = 7.4): 3.0810401
• Log P: 3.0810404
• 摩尔折射率: 95.8044 cm^3
• 极化性: 37.846714 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.48
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6