N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-propoxypropanamide

• ChemBase编号: 333554
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(OCCC)C)OC)C1CCCC1
• Canonical SMILES: CCCOC(C(=O)NCc1cc2C(=O)N(Cc2nc1OC)C1CCCC1)C
• InChI: InChI=1S/C20H29N3O4/c1-4-9-27-13(2)18(24)21-11-14-10-16-17(22-19(14)26-3)12-23(20(16)25)15-7-5-6-8-15/h10,13,15H,4-9,11-12H2,1-3H3,(H,21,24)
• InChIKey: JRCNGOUTWRTKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-propoxypropanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-propoxypropanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-propoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.442431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8963393
• LogD (pH = 7.4): 1.8963408
• Log P: 1.8963412
• 摩尔折射率: 102.1323 cm^3
• 极化性: 39.19956 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.23
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8