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

• ChemBase编号: 760468
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(OC)(C)C)OC)C1CCCC1
• Canonical SMILES: COC(C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)(C)C
• InChI: InChI=1S/C19H27N3O4/c1-19(2,26-4)18(24)20-10-12-9-14-15(21-16(12)25-3)11-22(17(14)23)13-7-5-6-8-13/h9,13H,5-8,10-11H2,1-4H3,(H,20,24)
• InChIKey: VLMVDUZXWNTSMH-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-methoxy-2-methylpropanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methoxy-2-methylpropanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methoxy-2-methylpropanamide

理论计算性质

Provided by Chembridge

• LOG S: -2.51
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.79

JChem

• 摩尔折射率: 97.573 cm^3
• 极化性: 37.365833 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.308332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4497747
• LogD (pH = 7.4): 1.4497763
• Log P: 1.4497768