ethyl 4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}piperidine-1-carboxylate

• ChemBase编号: 408429
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N1(C(=O)c2c(C1)nccc2)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C15H19N3O3/c1-2-21-15(20)17-8-5-11(6-9-17)18-10-13-12(14(18)19)4-3-7-16-13/h3-4,7,11H,2,5-6,8-10H2,1H3
• InChIKey: IGDSMQSZCUZMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}piperidine-1-carboxylate
• 别名: ethyl 4-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.973192
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11547841
• LogD (pH = 7.4): 0.11605706
• Log P: 0.11606456
• 摩尔折射率: 76.8998 cm^3
• 极化性: 29.326439 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.57
• LOG S: -1.8
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3