N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 332608
• 分子式: C14H18N2O4S
• 平均质量: 310.36872
• 单一同位素质量: 310.09872807
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H18N2O4S/c17-13(15-7-9-4-5-21(19,20)8-9)11-6-10-2-1-3-12(10)16-14(11)18/h6,9H,1-5,7-8H2,(H,15,17)(H,16,18)
• InChIKey: GZOXSOIHSKHNMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.964277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5773005
• LogD (pH = 7.4): -1.5774039
• Log P: -1.5772989
• 摩尔折射率: 79.6096 cm^3
• 极化性: 30.523449 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: -1.68
• LOG S: -1.34
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 3