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

• ChemBase编号: 841592
• 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)COCCC)OC)C1CCCC1
• Canonical SMILES: CCCOCC(=O)NCc1cc2C(=O)N(Cc2nc1OC)C1CCCC1
• InChI: InChI=1S/C19H27N3O4/c1-3-8-26-12-17(23)20-10-13-9-15-16(21-18(13)25-2)11-22(19(15)24)14-6-4-5-7-14/h9,14H,3-8,10-12H2,1-2H3,(H,20,23)
• InChIKey: USNYGWYMKIGSBQ-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-propoxyacetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-propoxyacetamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-propoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.4931965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.327575
• LogD (pH = 7.4): 1.3275766
• Log P: 1.327577
• 摩尔折射率: 97.6384 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.83
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8