6-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 738018
• 分子式: C15H15N3O
• 平均质量: 253.2991
• 单一同位素质量: 253.12151212
• SMILES: N1(C(=O)c2c(C1)nccc2)[C@H](c1ncccc1C)C
• Canonical SMILES: Cc1cccnc1[C@@H](N1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C15H15N3O/c1-10-5-3-8-17-14(10)11(2)18-9-13-12(15(18)19)6-4-7-16-13/h3-8,11H,9H2,1-2H3/t11-/m0/s1
• InChIKey: UMYBVAJQAYRFAT-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.9512415
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5088948
• LogD (pH = 7.4): 1.5560852
• Log P: 1.5567232
• 摩尔折射率: 72.2739 cm^3
• 极化性: 27.511374 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -0.47
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2