N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(methylsulfanyl)acetamide

• ChemBase编号: 737288
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CSC)OC)C1CCCC1
• Canonical SMILES: CSCC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C17H23N3O3S/c1-23-16-11(8-18-15(21)10-24-2)7-13-14(19-16)9-20(17(13)22)12-5-3-4-6-12/h7,12H,3-6,8-10H2,1-2H3,(H,18,21)
• InChIKey: QNWWQVVDMUJHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(methylsulfanyl)acetamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.937294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2359408
• LogD (pH = 7.4): 1.2359426
• Log P: 1.2359428
• 摩尔折射率: 94.3926 cm^3
• 极化性: 36.044094 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.58
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6