N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase编号: 827339
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1CCS(=O)(=O)CC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H23N3O5S/c1-3-20-10-14-13(17(20)22)8-12(16(19-14)25-2)9-18-15(21)11-4-6-26(23,24)7-5-11/h8,11H,3-7,9-10H2,1-2H3,(H,18,21)
• InChIKey: GSZYIEJBENKMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1,1-dioxo-1λ^6-thiane-4-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.915585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0756646
• LogD (pH = 7.4): -1.0756629
• Log P: -1.0756627
• 摩尔折射率: 96.353 cm^3
• 极化性: 37.244034 Å^3
• 极化表面积: 105.67 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: 6
• 质子供体: 1
• Log P: -1.5
• LOG S: -2.01
• 极化表面积: 105.67 Å^2
• 可自由旋转的化学键: 5