1-(2-methyl-4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)pyrrolidin-2-one

• ChemBase编号: 734461
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: N1(C(=O)c2c(C1)nccc2)c1cc(c(N2C(=O)CCC2)cc1)C
• Canonical SMILES: O=C1CCCN1c1ccc(cc1C)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C18H17N3O2/c1-12-10-13(6-7-16(12)20-9-3-5-17(20)22)21-11-15-14(18(21)23)4-2-8-19-15/h2,4,6-8,10H,3,5,9,11H2,1H3
• InChIKey: VWVOKGUZHUURFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-methyl-4-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}phenyl)pyrrolidin-2-one
• 别名: 6-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.386334
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3859826
• LogD (pH = 7.4): 1.3864182
• Log P: 1.3864243
• 摩尔折射率: 86.4983 cm^3
• 极化性: 32.746605 Å^3
• 极化表面积: 53.51 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: 2.12
• LOG S: -3.25
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2