(1S,5R)-6-(pyridin-2-ylmethyl)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 643766
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(ncn3)[nH]cc4)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H20N6O/c26-19-13-4-5-15(25(19)10-14-3-1-2-7-20-14)11-24(9-13)18-16-6-8-21-17(16)22-12-23-18/h1-3,6-8,12-13,15H,4-5,9-11H2,(H,21,22,23)/t13-,15+/m0/s1
• InChIKey: VESBUQPGPUMTIM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-pyridinylmethyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.56171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.055149846
• LogD (pH = 7.4): 1.3741335
• Log P: 1.5644032
• 摩尔折射率: 97.9817 cm^3
• 极化性: 37.39822 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.05
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3