4-(2-oxo-2-{3-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]pyrrolidin-1-yl}ethyl)-1λ6-thiane-1,1-dione

• ChemBase编号: 624491
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S1(=O)(=O)CCC(CC(=O)N2CC(Cc3c[nH]c(=O)cc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(=O)[nH]c1)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H24N2O4S/c20-16-2-1-14(11-18-16)9-15-3-6-19(12-15)17(21)10-13-4-7-24(22,23)8-5-13/h1-2,11,13,15H,3-10,12H2,(H,18,20)
• InChIKey: LLSUXOJGPYQCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxo-2-{3-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]pyrrolidin-1-yl}ethyl)-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-(2-oxo-2-{3-[(6-oxo-1H-pyridin-3-yl)methyl]pyrrolidin-1-yl}ethyl)-1λ^6-thiane-1,1-dione
• 别名: 5-({1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetyl]-3-pyrrolidinyl}methyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.642125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9717738
• LogD (pH = 7.4): -0.9717948
• Log P: -0.9717728
• 摩尔折射率: 92.8763 cm^3
• 极化性: 36.01413 Å^3
• 极化表面积: 83.55 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: 4
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.19
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4