6-{[1-(phenoxymethyl)cyclopropyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 490884
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: N1(C(=O)c2c(C1)nccc2)CC1(CC1)COc1ccccc1
• Canonical SMILES: O=C1N(Cc2c1cccn2)CC1(CC1)COc1ccccc1
• InChI: InChI=1S/C18H18N2O2/c21-17-15-7-4-10-19-16(15)11-20(17)12-18(8-9-18)13-22-14-5-2-1-3-6-14/h1-7,10H,8-9,11-13H2
• InChIKey: OXEZAPAUTWCWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(phenoxymethyl)cyclopropyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{[1-(phenoxymethyl)cyclopropyl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-{[1-(phenoxymethyl)cyclopropyl]methyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.98392
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.097635
• LogD (pH = 7.4): 2.098216
• Log P: 2.0982237
• 摩尔折射率: 83.18 cm^3
• 极化性: 32.12167 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.54
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5