N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2,2-diethylcyclopropane-1-carboxamide

• ChemBase编号: 474496
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1C(C1)(CC)CC)OC)C1CCCC1
• Canonical SMILES: CCC1(CC)CC1C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C22H31N3O3/c1-4-22(5-2)11-17(22)19(26)23-12-14-10-16-18(24-20(14)28-3)13-25(21(16)27)15-8-6-7-9-15/h10,15,17H,4-9,11-13H2,1-3H3,(H,23,26)
• InChIKey: TWHKAHRLWVWCFU-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)-2,2-diethylcyclopropane-1-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2,2-diethylcyclopropane-1-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,2-diethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.968477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8783658
• LogD (pH = 7.4): 2.878368
• Log P: 2.878368
• 摩尔折射率: 107.5373 cm^3
• 极化性: 41.436005 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.32
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7