(1S,5R)-3-(9H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 681243
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c([nH]cn4)ncn3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H19N7O/c26-18-12-4-5-14(25(18)8-13-3-1-2-6-19-13)9-24(7-12)17-15-16(21-10-20-15)22-11-23-17/h1-3,6,10-12,14H,4-5,7-9H2,(H,20,21,22,23)/t12-,14+/m0/s1
• InChIKey: BEQVXPSANCUICV-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(9H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(9H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(9H-purin-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.839508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.62516457
• LogD (pH = 7.4): 0.7466741
• Log P: 0.7518994
• 摩尔折射率: 95.8057 cm^3
• 极化性: 36.529797 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -0.99
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3