6-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 457915
• 分子式: C15H16N2O2S
• 平均质量: 288.36474
• 单一同位素质量: 288.09324876
• SMILES: N1(C(=O)c2c(C1)nccc2)CC(Cc1sccc1)CO
• Canonical SMILES: OCC(CN1Cc2c(C1=O)cccn2)Cc1cccs1
• InChI: InChI=1S/C15H16N2O2S/c18-10-11(7-12-3-2-6-20-12)8-17-9-14-13(15(17)19)4-1-5-16-14/h1-6,11,18H,7-10H2
• InChIKey: FIDGKRQSSPMPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[3-hydroxy-2-(2-thienylmethyl)propyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• LogD (pH = 5.5): 1.2261115
• LogD (pH = 7.4): 1.2266928
• Log P: 1.2267003
• 摩尔折射率: 78.1193 cm^3
• 极化性: 29.625765 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.969168
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 0.93
• LOG S: -2.1
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1