6-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 338113
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(C(=O)c2c(C1)nccc2)[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: O=C1N(Cc2c1cccn2)[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C16H21N3O2/c20-16-12-5-4-6-17-13(12)9-19(16)15-11-21-10-14(15)18-7-2-1-3-8-18/h4-6,14-15H,1-3,7-11H2/t14-,15-/m0/s1
• InChIKey: XWIWMQOEZMGSFQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.959033
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4893782
• LogD (pH = 7.4): 0.20516841
• Log P: 0.65630937
• 摩尔折射率: 79.3813 cm^3
• 极化性: 30.716234 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.94
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2