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

• ChemBase编号: 726272
• 分子式: C15H18N2O
• 平均质量: 242.31622
• 单一同位素质量: 242.14191321
• SMILES: C1(=O)N(Cc2c1cccn2)CCC1=CCCCC1
• Canonical SMILES: O=C1N(CCC2=CCCCC2)Cc2c1cccn2
• InChI: InChI=1S/C15H18N2O/c18-15-13-7-4-9-16-14(13)11-17(15)10-8-12-5-2-1-3-6-12/h4-5,7,9H,1-3,6,8,10-11H2
• InChIKey: SBSNGOJZNYOBBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98509
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.960995
• LogD (pH = 7.4): 1.9615762
• Log P: 1.9615837
• 摩尔折射率: 72.0783 cm^3
• 极化性: 27.13323 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.12
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3