6-cyclopentyl-2-methoxy-3-{[(4,4,4-trifluorobutan-2-yl)amino]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 516490
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(CC(F)(F)F)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(CC(F)(F)F)C)C1CCCC1
• InChI: InChI=1S/C18H24F3N3O2/c1-11(8-18(19,20)21)22-9-12-7-14-15(23-16(12)26-2)10-24(17(14)25)13-5-3-4-6-13/h7,11,13,22H,3-6,8-10H2,1-2H3
• InChIKey: XBBPMKCXLMIYGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-2-methoxy-3-{[(4,4,4-trifluorobutan-2-yl)amino]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-2-methoxy-3-{[(4,4,4-trifluorobutan-2-yl)amino]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-2-methoxy-3-{[(3,3,3-trifluoro-1-methylpropyl)amino]methyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.99779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50445706
• LogD (pH = 7.4): 2.1616178
• Log P: 2.5535622
• 摩尔折射率: 91.5639 cm^3
• 极化性: 34.407555 Å^3
• 极化表面积: 54.46 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: 2.55
• LOG S: -4.09
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7