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

• ChemBase编号: 315357
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1oc(cc1)OC)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccc(o1)OC)C1CCCC1
• InChI: InChI=1S/C20H23N3O5/c1-26-17-8-7-16(28-17)18(24)21-10-12-9-14-15(22-19(12)27-2)11-23(20(14)25)13-5-3-4-6-13/h7-9,13H,3-6,10-11H2,1-2H3,(H,21,24)
• InChIKey: NYYMHMYWGHDHMU-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)-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-methoxyfuran-2-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5-methoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 13.609575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.468407
• LogD (pH = 7.4): 1.4684087
• Log P: 1.468409
• 摩尔折射率: 100.6903 cm^3
• 极化性: 38.13027 Å^3
• 极化表面积: 93.9 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: 1.49
• LOG S: -3.28
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6