N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)spiro[2.3]hexane-1-carboxamide

• ChemBase编号: 634131
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1C2(C1)CCC2)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CC21CCC2)C1CCCC1
• InChI: InChI=1S/C21H27N3O3/c1-27-19-13(11-22-18(25)16-10-21(16)7-4-8-21)9-15-17(23-19)12-24(20(15)26)14-5-2-3-6-14/h9,14,16H,2-8,10-12H2,1H3,(H,22,25)
• InChIKey: UHTFUNJICLPVEV-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)spiro[2.3]hexane-1-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)spiro[2.3]hexane-1-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]spiro[2.3]hexane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.958269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9700713
• LogD (pH = 7.4): 1.9700732
• Log P: 1.9700733
• 摩尔折射率: 101.1341 cm^3
• 极化性: 38.877586 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.23
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5