ethyl 3-[({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)amino]pyrrolidine-1-carboxylate

• ChemBase编号: 465484
• 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)CNC1CN(C(=O)OCC)CC1)OC)CC
• Canonical SMILES: CCOC(=O)N1CCC(C1)NCc1cc2c(nc1OC)CN(C2=O)CC
• InChI: InChI=1S/C18H26N4O4/c1-4-21-11-15-14(17(21)23)8-12(16(20-15)25-3)9-19-13-6-7-22(10-13)18(24)26-5-2/h8,13,19H,4-7,9-11H2,1-3H3
• InChIKey: RWANAGMGFPLJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)amino]pyrrolidine-1-carboxylate
• IUPAC传统名: ethyl 3-[({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)amino]pyrrolidine-1-carboxylate
• 别名: ethyl 3-{[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]amino}pyrrolidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.011522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6301757
• LogD (pH = 7.4): 0.018703958
• Log P: 0.40804788
• 摩尔折射率: 96.8077 cm^3
• 极化性: 37.062836 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 0.35
• LOG S: -3.45
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7