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

• ChemBase编号: 388956
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CC(O)CN)OC)C1CCCC1
• Canonical SMILES: NCC(CC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)O
• InChI: InChI=1S/C18H26N4O4/c1-26-17-11(9-20-16(24)7-13(23)8-19)6-14-15(21-17)10-22(18(14)25)12-4-2-3-5-12/h6,12-13,23H,2-5,7-10,19H2,1H3,(H,20,24)
• InChIKey: PIIICGUXNLOMMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.880627
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.6700077
• LogD (pH = 7.4): -2.6392686
• Log P: -0.69508386
• 摩尔折射率: 95.934 cm^3
• 极化性: 36.99285 Å^3
• 极化表面积: 117.78 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: 6
• 质子供体: 3
• Log P: -0.95
• LOG S: -2.34
• 极化表面积: 117.78 Å^2
• 可自由旋转的化学键: 7