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

• ChemBase编号: 451521
• 分子式: C17H20F3N3O3
• 平均质量: 371.3542096
• 单一同位素质量: 371.14567618
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CC(F)(F)F)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C17H20F3N3O3/c1-26-15-10(8-21-14(24)7-17(18,19)20)6-12-13(22-15)9-23(16(12)25)11-4-2-3-5-11/h6,11H,2-5,7-9H2,1H3,(H,21,24)
• InChIKey: PQYNQARIJODLIC-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)-3,3,3-trifluoropropanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3,3,3-trifluoropropanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3,3,3-trifluoropropanamide

理论计算性质

JChem

• Acid pKa: 10.611799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.687326
• LogD (pH = 7.4): 1.6870806
• Log P: 1.6873311
• 摩尔折射率: 87.4718 cm^3
• 极化性: 32.407734 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.22
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6