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

• ChemBase编号: 613150
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1OCCCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CCCCO1)C1CCCC1
• InChI: InChI=1S/C20H27N3O4/c1-26-19-13(11-21-18(24)17-8-4-5-9-27-17)10-15-16(22-19)12-23(20(15)25)14-6-2-3-7-14/h10,14,17H,2-9,11-12H2,1H3,(H,21,24)
• InChIKey: LXBBYJCSDVSIOR-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)oxane-2-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)oxane-2-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.372369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5105671
• LogD (pH = 7.4): 1.5105686
• Log P: 1.5105691
• 摩尔折射率: 100.2531 cm^3
• 极化性: 38.481792 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.38
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5