6-(but-3-enoyl)-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 845548
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(C(=O)CC=C)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)C(=O)CC=C
• InChI: InChI=1S/C19H24N2O2S/c1-3-4-17(22)21-11-9-19(10-12-21)13-16(19)18(23)20-14-5-7-15(24-2)8-6-14/h3,5-8,16H,1,4,9-13H2,2H3,(H,20,23)
• InChIKey: FZKMNNLGUOSAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(but-3-enoyl)-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(but-3-enoyl)-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-butenoyl)-N-[4-(methylthio)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039376
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5171502
• LogD (pH = 7.4): 2.5171502
• Log P: 2.5171504
• 摩尔折射率: 100.1709 cm^3
• 极化性: 38.015 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4