(1S,6R)-9-{[2-methoxy-5-oxo-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 639466
• 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)CN1[C@H]2CC(=O)NC[C@@H]1CC2)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CN1[C@@H]2CNC(=O)C[C@H]1CC2)C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-11(2)22-10-16-15(19(22)25)6-12(18(21-16)26-3)9-23-13-4-5-14(23)8-20-17(24)7-13/h6,11,13-14H,4-5,7-10H2,1-3H3,(H,20,24)/t13-,14+/m1/s1
• InChIKey: ZNBXHLCVORUVOF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[2-methoxy-5-oxo-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-({6-isopropyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: 6-isopropyl-2-methoxy-3-{[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]methyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.524391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1416334
• LogD (pH = 7.4): 0.32534578
• Log P: 0.52336717
• 摩尔折射率: 97.7074 cm^3
• 极化性: 37.455917 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.61
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4