N-[4-(methylsulfanyl)phenyl]-6-(2-phenoxyacetyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 347932
• 分子式: C23H26N2O3S
• 平均质量: 410.52914
• 单一同位素质量: 410.1664137
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(C(=O)COc1ccccc1)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)C(=O)COc1ccccc1
• InChI: InChI=1S/C23H26N2O3S/c1-29-19-9-7-17(8-10-19)24-22(27)20-15-23(20)11-13-25(14-12-23)21(26)16-28-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,24,27)
• InChIKey: HQQDUNQTSVMPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(methylsulfanyl)phenyl]-6-(2-phenoxyacetyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[4-(methylsulfanyl)phenyl]-6-(2-phenoxyacetyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[4-(methylthio)phenyl]-6-(phenoxyacetyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.038145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1929374
• LogD (pH = 7.4): 3.1929374
• Log P: 3.1929374
• 摩尔折射率: 116.861 cm^3
• 极化性: 44.845486 Å^3
• 极化表面积: 58.64 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: 2.87
• LOG S: -5.17
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5