2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 571433
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CN1[C@@H]2C[C@H](C1)CC2)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H26N4O3/c1-3-22-10-16-15(19(22)25)7-13(18(21-16)26-2)8-20-17(24)11-23-9-12-4-5-14(23)6-12/h7,12,14H,3-6,8-11H2,1-2H3,(H,20,24)/t12-,14+/m1/s1
• InChIKey: RNFRLDMGDQHTDZ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)acetamide
• 别名: 2-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.949106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9447043
• LogD (pH = 7.4): -0.2174561
• Log P: 0.3175459
• 摩尔折射率: 98.229 cm^3
• 极化性: 37.45592 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.62
• LOG S: -2.34
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6