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

• ChemBase编号: 713051
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CN1CCOCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CN1CCOCC1)C1CCCC1
• InChI: InChI=1S/C20H28N4O4/c1-27-19-14(11-21-18(25)13-23-6-8-28-9-7-23)10-16-17(22-19)12-24(20(16)26)15-4-2-3-5-15/h10,15H,2-9,11-13H2,1H3,(H,21,25)
• InChIKey: XTAVTFIZZITSNP-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-(morpholin-4-yl)acetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(morpholin-4-yl)acetamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-morpholin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.93569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.113796726
• LogD (pH = 7.4): 0.29253703
• Log P: 0.29536623
• 摩尔折射率: 104.4159 cm^3
• 极化性: 40.01128 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.54
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6