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

• ChemBase编号: 865415
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(OC)CC)OC)C1CCCC1
• Canonical SMILES: CCC(C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)OC
• InChI: InChI=1S/C19H27N3O4/c1-4-16(25-2)17(23)20-10-12-9-14-15(21-18(12)26-3)11-22(19(14)24)13-7-5-6-8-13/h9,13,16H,4-8,10-11H2,1-3H3,(H,20,23)
• InChIKey: AVKLVIMCFZBVFP-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-methoxybutanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methoxybutanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methoxybutanamide

理论计算性质

JChem

• Acid pKa: 13.392409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5395314
• LogD (pH = 7.4): 1.5395329
• Log P: 1.5395333
• 摩尔折射率: 97.3837 cm^3
• 极化性: 37.365833 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.67
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7