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

• ChemBase编号: 650528
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCN)OC)C1CCCC1
• Canonical SMILES: NCCC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C17H24N4O3/c1-24-16-11(9-19-15(22)6-7-18)8-13-14(20-16)10-21(17(13)23)12-4-2-3-5-12/h8,12H,2-7,9-10,18H2,1H3,(H,19,22)
• InChIKey: AXTHYPGHUOVKOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.958278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9988534
• LogD (pH = 7.4): -1.7762977
• Log P: -0.06474893
• 摩尔折射率: 89.9715 cm^3
• 极化性: 34.5056 Å^3
• 极化表面积: 97.55 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: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.65
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6