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

• ChemBase编号: 438706
• 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(CC(C)C)O)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(CC(C)C)O)C1CCCC1
• InChI: InChI=1S/C20H29N3O4/c1-12(2)8-17(24)18(25)21-10-13-9-15-16(22-19(13)27-3)11-23(20(15)26)14-6-4-5-7-14/h9,12,14,17,24H,4-8,10-11H2,1-3H3,(H,21,25)
• InChIKey: JSEMRUXETBBVDA-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-hydroxy-4-methylpentanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-hydroxy-4-methylpentanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-hydroxy-4-methylpentanamide

理论计算性质

JChem

• Acid pKa: 12.985597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6279925
• LogD (pH = 7.4): 1.6279935
• Log P: 1.6279945
• 摩尔折射率: 101.7821 cm^3
• 极化性: 39.12911 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.48
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 7