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

• ChemBase编号: 492720
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)c2c(C1)nccc2)CC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: O=C1N(Cc2c1cccn2)CC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H27N3O2/c23-18-16-6-5-9-20-17(16)14-21(18)15-19(7-3-1-2-4-8-19)22-10-12-24-13-11-22/h5-6,9H,1-4,7-8,10-15H2
• InChIKey: UAOWHOCRZDYKSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.979484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07079569
• LogD (pH = 7.4): 1.5373702
• Log P: 1.854017
• 摩尔折射率: 93.4037 cm^3
• 极化性: 36.233555 Å^3
• 极化表面积: 45.67 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: 2.44
• LOG S: -3.69
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3