3-methyl-7-{[4-(methylsulfanyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 324579
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: C1(=O)N(CC2(O1)CN(Cc1ccc(SC)cc1)CC2)C
• Canonical SMILES: CSc1ccc(cc1)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C15H20N2O2S/c1-16-10-15(19-14(16)18)7-8-17(11-15)9-12-3-5-13(20-2)6-4-12/h3-6H,7-11H2,1-2H3
• InChIKey: CXWZUWGJIRZHTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[4-(methylsulfanyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{[4-(methylsulfanyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[4-(methylthio)benzyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.3808953
• LogD (pH = 7.4): 1.3856164
• Log P: 2.1081355
• 摩尔折射率: 81.7607 cm^3
• 极化性: 31.910164 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.02
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3