N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide

• ChemBase编号: 538843
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CN1CC2(CC1=O)CCCC2)C
• InChI: InChI=1S/C19H26N2O2S/c1-20(12-15-6-5-7-16(10-15)24-2)18(23)13-21-14-19(11-17(21)22)8-3-4-9-19/h5-7,10H,3-4,8-9,11-14H2,1-2H3
• InChIKey: YLZTXJJZYBRWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]-2-(3-oxo-2-azaspiro[4.4]non-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.465055
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2835348
• LogD (pH = 7.4): 2.283535
• Log P: 2.283535
• 摩尔折射率: 98.4958 cm^3
• 极化性: 38.26583 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.65
• LOG S: -3.99
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5