(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(9H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 388843
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c([nH]cn4)ncn3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H21N7O2/c1-10-14(11(2)27-23-10)7-25-13-4-3-12(18(25)26)5-24(6-13)17-15-16(20-8-19-15)21-9-22-17/h8-9,12-13H,3-7H2,1-2H3,(H,19,20,21,22)/t12-,13+/m0/s1
• InChIKey: VQASVSDQYCOWFQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(9H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(9H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(9H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.839237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47467247
• LogD (pH = 7.4): 0.57884496
• Log P: 0.58357686
• 摩尔折射率: 99.668 cm^3
• 极化性: 36.983067 Å^3
• 极化表面积: 104.04 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: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.65
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 3