2-{8-[2-(methylsulfanyl)benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase编号: 779920
• 分子式: C17H20N2O5S
• 平均质量: 364.4161
• 单一同位素质量: 364.10929275
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(SC)cccc1)CC2)CC(=O)O
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC2(CC1)OC(=O)N(C2)CC(=O)O
• InChI: InChI=1S/C17H20N2O5S/c1-25-13-5-3-2-4-12(13)15(22)18-8-6-17(7-9-18)11-19(10-14(20)21)16(23)24-17/h2-5H,6-11H2,1H3,(H,20,21)
• InChIKey: IZJBYVKKMIGGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[2-(methylsulfanyl)benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC传统名: {8-[2-(methylsulfanyl)benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• 别名: {8-[2-(methylthio)benzoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.482812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0055305
• LogD (pH = 7.4): -2.377777
• Log P: 1.0026741
• 摩尔折射率: 93.0398 cm^3
• 极化性: 35.681576 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.86
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4